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Powder Diffraction Journal

Journal of Materials Characterization

Practical techniques • Published articles relating to applications • Latest advances in software
35th Anniversary logo
Powder Diffraction Notes for Authors

I. Scope

Powder Diffraction is a quarterly journal established in 1986 and publishes articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline and non-crystalline materials. It is published by Cambridge University Press for the International Centre for Diffraction Data (ICDD).

II. Categories of Manuscripts

Manuscripts may be submitted for publications in Powder Diffraction under one of the following categories:

  1. Review Articles may be voluntary or solicited and are intended to be an authoritative presentation of a significant subject in powder diffraction analysis. The material should be comprehensive, of broad interest, and the historical influence on the topic should be emphasized along with modern enhancements. A complete literature search is an important part of review articles.
  2. Technical Articles on original research may be either experimental or theoretical studies revealing new information on the characterization of materials by applications of powder diffraction and related techniques. Topics may include, but are not limited to materials characterization, phase identification and quantitative phase analysis, new materials, thin films, diffraction measurement techniques, computer analysis methods, instrumental and laboratory techniques, assessment of precision and accuracy in data processing, indexing of powder data, crystal-structure determinations, lattice parameter refinement, residual stress analysis, and microstructural measurements such as those for preferred orientation, crystallite size, microstrain and microstructure defects.
  3. New Diffraction Data, Methods and Instrumentation are articles which present either (1) new or significantly improved powder diffraction patterns and/or crystal structure determination of crystalline materials of current interest to science and industry; (2) new data analysis methods and/or software, or (3) advances in laboratory instrumentation and methods. A New Diffraction Data manuscript should include chemical name, chemical formula, sample source and purity, experimental documentation (e.g. instrument name, radiation source and power, monochromatization, optics, detector), analysis methods and results. The scientific and materials science significance of the material should be described. A short summary of synthesis or source, tests for phase purity (e.g. measured density, elemental analysis, spectra, melting point), sample mounting, and diffraction measurement and analysis methods should be included. Analysis Methods manuscripts should provide new theory or software for analyzing scattering data . New Instrumentation manuscripts describe new instrumentation and show results obtained with the new or improved instrumentation such as detectors, monochromators, in situ attachments and sensors.
  4. Rapid Communications are short articles on original research, usually limited to two printed journal pages (about 1000 words). They may include the same topics as in New Diffraction Data, but are designed for rapid review, processing and publication. The essential requirements for a rapid communication of new, high interest materials are: summary of the importance of the phase, chemical name, chemical formula, sample description (including synthesis or source, purity, crystal habit and supportive materials such as spectra, melting point, measured density, elemental analysis), instrument description (e.g. name, radiation source and power, monochromatization, optics, detectors, and data collection details)., unit cell parameters and space group.
  5. Data Reports are short articles on original research, usually limited to two printed Journal pages of about 1000 words and are intended to communicate new results for a crystalline material. Examples could be previously unreported powder diffraction data for a material with a known crystal structure, new diffraction data for a novel material where crystal structure elucidation will be a future activity, or a previously unknown phase based on the diffraction data for a material at high temperature or pressure. The essential requirements for a Data Report are: Importance of the phase, chemical name, chemical formula, sample synthesis or source, sample mounting, instrument description (e.g. instrument name, radiation source and power, monochromatization, optics, detector data collection parameters, and Tables and Figures of the diffraction data).
  6. Crystallography Education provides tutorial and instructional articles related to powder diffraction, crystallography, scattering methods and analysis not found in books or manuals.
  7. Letters to the Editor is a forum for individuals to comment on material printed in Powder Diffraction. Each Letter to the Editor will be reviewed by the Editor-in-Chief. A letter that refers to a specific publication will be sent to the author(s) of the article under discussion for a reply. Usually, the letter and the reply (if available) will appear in the same issue.
  8. Erratum is a forum to be used by the author to submit corrections to papers published in Powder Diffraction.
  9. International Reports is the section of Powder Diffraction devoted to disseminating information on recent meetings of interest and typically include the key scientific concepts presented and activities of interest to the powder diffraction community. Submissions are solicited from anyone with appropriate information. Additional topics for International Reports include announcements, reviews of workshops, book reviews, educational activities, awards and honors of people working in the field of powder diffraction, activities of any organization worldwide which pertain to powder diffraction, and short reviews of new products.
  10. Calendar of Meetings, Short Courses and Workshops is a section listing meetings and workshops of interest to members of the powder diffraction community. Please send notices to the PDJ Calendar of Meetings and Workshops Editor at gangwang@aphy.iphy.ac.cn. (Please do not submit via ScholarOne).

III. Manuscript Preparation

A. General Format

The first page should have the Title, Authors with affiliations and Abstract. The subsequent manuscript contents should include the sections appropriate for the selected manuscript category. Particularly for Technical Articles and New Diffraction Data manuscripts, but not limited to these, include the sections: Introduction, Experimental, Results, Discussion, Conclusion, Competing Interests and Deposited Data. These typical Section headings may be followed by optional Section headings: Acknowledgements, Supplemental Data, and Deposited Data.

The sections must be numbered with Roman Numerals, as shown in Figure 1.

Shorter papers, particularly if a New Diffraction Data, Methods and Instrumentation; a Rapid Communication; or a Letter to the Editor may have fewer sections. Other notes about section headings are as follows:

  • References and footnotes are not allowed in headings or the abstract
  • Rename any header named CONCLUSIONS to CONCLUSION
  • If acknowledging only one person or place the heading is left singular (ACKNOWLEDGMENT); if acknowledging more than one, it should be plural (ACKNOWLEDGMENTS)
  • Do not number the section headings for: Acknowledgment(s), Supplemental Data, or Deposition of Data.

 

B. Formatting, Fonts and Style

Manuscripts must be written in English and will be published in English. Authors are expected to follow conventional writing, notation, and illustration style as prescribed in these notes. It is suggested that authors also examine the style of the appropriate article type as presented in a recent issue of Powder Diffraction. Abbreviations, symbols, and units should correspond with guidelines in these notes and examples of previous articles. It is strongly suggested that authors have a co-author or colleague not primarily responsible for the writing to review the manuscript before submission.

Proper formatting, fonts and style according to the points below and the examples in Table I should be used. Be consistent throughout the paper.

FORMATING:

  • Manuscripts should be submitted in MS Word compatible format using page size of 8½ × 11 with Normal Margins (1”/1”/1”/1”)
  • Double space the text and number the sections as shown in Figure 1
  • Font should be Times or Times New Roman in 12-point size and color set as Automatic/Black
  • For special symbols or Greek letters use the Symbol font. Avoid using nonstandard fonts as this may lead to errors in transmission and conversion in typesetting
  • Footnotes are allowed but references should not be annotated as footnotes (see References below)

 

ACRONYMS: Authors should spell out acronyms once followed by the accepted acronym, i.e. X-ray Diffraction (XRD). Afterwards the use of only the accepted acronym is acceptable.

ITALICS: Italics are used to denote text in foreign languages, variables in equations, and to distinguish non-elements (italicized) from chemical elements. Greek letters and foreign words, including species names in Latin, should also be in italics. Ab initio, in situ, in vitro, in vivo, ibid., and et al. should be in italics, but e.g., etc., i.e., viz., and vs. are not in italics. Single letter variables should be in italics (x = 50, not x = 50); hkl should be in italics. Alphabetic characters in space groups should be in italics (but not numbers) (e.g. P21/c). Use of letters to denote a series of elements or something other than an element should in general be in italics. This is important as some authors like to use the letter B to denote something other than boron. Letters A, M, and R are also frequently used to denote a series of elements (note that these letters are not assigned in the periodic table). For example, consider A2BV3O11 (A = Mg, Zn and B = Ga, Fe, Cr) – letter A is not an assigned letter in the periodic table and letter B does not refer to boron. Cu Kα is written with K and α italicized because letter K does not refer to potassium and α is a Greek letter.

UNITS OF MEASURE: These, if preceded by a number, should be abbreviated. There should be a space between the number and units (10 mm, not 10mm), except for the percent sign (22%) and degrees sign without Celsius of Fahrenheit (84°). Do not repeat the units if only a word separates two numbers of the same unit (10 and 14 mm, not 10 mm and 14 mm). Variables and their units in table column headings or figure axis labels should be written as x (%), not x/%.

STYLE: The words “Figure” and “Table” should be spelled out, but not “Equation” (which should appear as “Eq.”). Space group should not be abbreviated SG.

A hyphen/minus (-) or en dash (–) should not be used to denote a range in running text; for example use between x and y, not between x–y; use from x to y, not from x–y; using an en dash is acceptable for dates, to denote a range of figures, tables, or equations, or when space is an issue like in table columns. Note that when a dash is to be used to denote a range, use en dash (–) not hyphen/minus (-).

TABLE I. Examples of style errors corrected.

Not acceptable Acceptable
β β
Homo sapiens Homo sapiens
Fm 3 Fm3
Iobs Iobs
Biso Biso
Rp Rp
NdMMgMn2O6 (M=Li,Na,K,Cs) NdMMgMn2O6 (M=Li,Na,K,Cs)
CuKα Cu
Fig. 1a Figure 1(a)
Figures 1a, b Figures 1(a) and 1(b)
Table 1 Table I
S.G. space group
60 hours 60 h
600°C 600 °C
3GPa 3 GPa
22 % 22%
84 ° 84°
14.842(4)Å 14.842(4) Å
V/Å3 V (Å3)
Melting point/°C Melting point (°C)
between 2-6 mm between 2 and 6 mm
from 8°C-10°C from 8 to 10 °C
Equations 2-5 Eqs. (2)–(5)
(see Eq. (2)) [see Eq. (2)]

Use the intended symbol and do not use any substitutions. For example, authors will commonly superscript small letter o to mimic the degrees symbol. This is unacceptable—the real degrees symbol must be used. See Table II for examples. Since it is difficult to see the difference in many cases, it’s suggested that anytime you come across a special character, insert the proper symbol as if the original were incorrect.

TABLE II. Misuse of simple characters as substitution for special characters corrected.

Not acceptable Acceptable
oC [using superscript letter o for degrees] °C
um [substituting letter u for Greek letter mu] μm
x [using letter x for multiplication or dimensions] ×
[underlining < for less-than or equal to] ≤;
e [using small letter e without the acute] é
C. Nomenclature

In general, the nomenclature should conform to recommendations established by the appropriate international body. Crystallographic nomenclature should follow the recommendations of the International Union of Crystallography (IUCr). The naming of compounds should conform to the recommendations of the International Union of Pure and Applied Chemistry (IUPAC), International Union of Biochemistry (IUB), or other appropriate bodies. Mineral names should conform to the recommendations of the International Mineralogical Association (IMA). Any accepted trivial name, trademark, recommended International Non-Proprietary Name, United States Adopted Name, or British Pharmacopoeia Approved Name may be retained, but the corresponding systematic IUPAC name should always be provided. For complex organic compounds, a figure containing the structural formula of the molecule(s) is recommended. Nomenclature for X-ray emission should follow that specified by Jenkins, Manne, Robin and Senemaud in Powder Diffraction, Volume 6, Issue 2, June 1991, 95-101. For new compounds, the author should obtain the CAS (Chemical Abstract Service) number assigned to that compound.

D. Mathematics

Mathematical expressions introduced in your paper must be on a separate line and numbered:

[Equation] (1)

[Equation in appendix] (A1)

Do not present mathematical derivations when they are easily located elsewhere in the literature, but merely cite the appropriate reference(s).

IV. Submission of Manuscript

A. ScholarOne Peer Review Manuscript System

Please submit all manuscripts to ScholarOne online at http://mc.manuscriptcentral.com/pdj.

This web-based manuscript submission and peer review system is hosted by Thomson Reuters on behalf of Cambridge University Press. ScholarOne is an editorial management service that provides electronic processing of manuscripts from author submission to manuscript review, revision, and final approval. Please review the online submission guidelines and tutorials available at http://mchelp.manuscriptcentral.com/gethelpnow/training/author/ before submitting your paper. Additional assistance is available from http://mc.manuscriptcentral.com/pdj under “Resources” in red at the top right corner of the screen.

Submission of a manuscript is considered an implicit guarantee that the paper has not been published previously in any language or concurrently submitted for publication to another journal. You will be asked to confirm this during submission.

B. Open Access Hybrid Policy and License to Publish

Powder Diffraction is an Open Access Hybrid journal offering both Green and Gold options. The Green option allows for the author to post approved unpublished manuscripts (not typeset or copyedited) with approved depositories at no cost. The gold option allows, for a fee, to post the published article where the author chooses. For details on Open Access Policies please see: https://www.cambridge.org/core/services/open-access-policies

If accepted for publication in Powder Diffraction, a signed Licensed to Publish (LTP) Agreement must be signed. For details regarding the form to sign, please see: https://www.cambridge.org/core/journals/powder-diffraction/information/author-publishing-agreement. You may email, fax, or mail the signed agreement to the attention of the managing editor at:

Nicole M. Ernst Boris
Managing Editor, Powder Diffraction
12 Campus Blvd.
Newtown Square, PA 19073
Phone: 610-325-9814
Fax: 610-325-9823
E-mail: boris@icdd.com

V. Organization of Papers

Page 1 of the manuscript should contain the Title, Authors & Affiliation, Abstract and Keywords in that order. See prior published manuscripts for examples.

1. Abstract

An abstract must accompany all articles of types II.a thru II.f. The abstract should be double-spaced on the first page, separate from the rest of the manuscript. An abstract is a self-contained, brief summary of a paper. It is used to communicate complex research and findings efficiently. Because online search databases contain abstracts only, it is vital to write a complete, but concise, description of your work to encourage others into obtaining a copy of the full paper. An abstract is the most widely read portion of the paper. The decision to read the entire paper is often predicated on what the reader finds in the abstract; a well written abstract is often an indication that the entire paper meets the criteria and standards of a good scientific report.

Write the abstract after you have finished writing the entire paper, not before. One paragraph maximum or even two or three sentences are optimum lengths. However, the length depends upon the complexity of the subject matter. Fewer than 200 words are usually sufficient. Short papers (e.g. rapid communications, laboratory notes, and letters to the editor) may have one-sentence abstracts, in which case the sole sentence would state the purpose of the paper.

The reader is looking for the purpose of the experiment, the plan, the most important findings, and conclusion, but the abstract must avoid anything not confirmed in the paper. The first sentence must state what you did in your experiment or the purpose of the paper; it must not be an introduction to a subject or a problem (as it does not tell the reader what was done or accomplished in your experiment); example of an appropriate first sentence: “Time-resolved synchrotron powder diffraction was used to follow the thermal transformation of cement-asbestos.” The next sentences should give the principal results. Background information relating to why the study was done may be included; otherwise such information belongs in the introduction section. Experimental details, including instrumentation and parameters, should be in the experimental section of the paper. Because an abstract must stand alone from the rest of the paper, do not refer to equations, figures, tables, or cited sources. In the Abstract it is, however, appropriate to use common abbreviations used later in the body of the paper.

2. Key words

Include a set of no more than six key words/terms below the abstract (on same page). Key words are not required for letters to the editor, erratum, international reports or to the calendar. Select the terms carefully as these will help researchers and readers locate your article during bibliographic searching and indexing. All words in the list should be lowercase (except proper names and chemical formulas) and separated by commas.

3. Introduction

The Introduction section should discuss the reasons for scientific or industrial interest in the phase(s), methods, analysis tools, or instrumentation. The Introduction should note any existing diffraction data, crystal structures and/or powder diffraction patterns, especially those in the PDF. A figure showing a structural formula is requested for all but the simplest organic molecules.

4. Data Presentation and Documentation

For papers that include powder diffraction data and/or crystal structures, follow these guidelines.

a. Experimental methods
(1) Sample

If synthesized, state the starting materials, method and conditions of synthesis and crystallization; include any specimen post-treatment. If purchased, state the source and stated purity. If a mineral, give locality and any associated minerals and physical description (color, hardness, optical data, etc.). The chemistry and purity of the sample should be discussed and supported by such as spectra, chemical analysis, optical and/or electron microscopic inspection, melting point, and comparison of measured and calculated density for the stated chemical compound(s). Reporting the measured density is particularly encouraged. Spectra to characterize the sample purity may be placed in the Supplemental Materials if not discussed significantly in the paper.

(2) Specimen preparation

Describe the procedure used for powdering the specimen (mortar and pestle grinding, filing for metals followed by annealing, etc.), and give an indication of grain size and range and the crystallite habit. Note the type of XRD specimen [smear on glass slide; front-loaded pressed powder; side-drifted in Al well (McMurdie et al., 1986)].

(3) Calibration standard

Indicate whether an external or internal standard material such as SRM640f (Si) or SRM660c (LaB6) was used to calibrate the instrument or the measured diffraction data. Give name and origin of the standard material. Give unit-cell parameter(s) used in calibrations to full precision. Give details of the amount of internal standard added and the method used to ensure total mixing of the sample with the internal standard. These guidelines apply to both measurement of the diffraction pattern as well as for quantitative analyses using an internal standard.

(4) Data collection

Include the following information:

  1. Radiation and values of wavelength(s) used in angle-to-d conversions; Powder Diffraction now uses 1.5405926 Å (or 0.15405926 nm) for Cu Kα1 radiation for all purposes, except when the author makes a case for the use of an alternate value.
  2. Radiation source and if laboratory X-ray tube the anode and the power in kV, mA.
  3. Mean sample temperature during measurement (may be somewhat higher in XRD enclosure than room temperature).
  4. Provide the name and model of the instrument or camera because this information conveys knowledgeable to the readers about instrument resolution, sensitivity, etc. Give values for the incident slit, soller slits and/or receiving slit as these are frequently selectable.
  5. State if the instrument used theta compensating or fixed slits. If theta compensating slits were used then the equivalent fixed-slit Intensities must also be reported.
  6. State if a -filter or monochromators was used and give the type and location (diffracted beam or incident beam).
  7. Describe the detector type (0-D, 1-D or 2-D detector) and coverage.
  8. 2θ scan range, step size, and effective count time for each step.
  9. State all data processing, if any, that was used prior to data reduction. For example, describe data smoothing or α2 stripping if performed (it is important to report whether α2 stripping was done, because relative intensities will differ markedly from the intensities where stripping has not been done).
  10. Camera data? Give the diameter and other camera particulars; incident beam monochromator or filter; shrinkage and absorption corrections performed.
(5) Data reduction

Include the following information:

  1. Peak finding program, peak finding method, or both.
  2. Source of initial cell (crystallographic database, single-crystal technique, etc.) or indexing program [give program name and FOMs of indexing, for example M20 (de Wolff, 1960)].
  3. Least-squares refinement program used and other particulars on the unit cell refinement and give the value of FN (Smith and Snyder, 1979) which includes the average magnitude of 2-theta difference and the number of possible lines out to the Nth observed line.
  4. Source of initial atomic positions if Rietveld analysis was used.
  5. Crystal structure refinement program used and other particulars on how the atomic coordinates were refined, what constraints were used, how site occupancies were determined if not unity, and final agreement factors.
(6) Results and discussion

A figure with a complete diffraction pattern, or a selected range, is desirable in many papers, because of the information conveyed in the peak profiles and background that are lost during common numerical data reduction. The ICDD is now archiving submitted digital diffraction patterns listed as “Deposited Data” as available as “open access” on request. With the knowledge of the instrument and data reduction in the described in the manuscript, the ICDD will be able to convert most file formats into archival format. The most common format for deposition is a .cif file that includes the observed pattern as well as chemistry, cell parameters, etc. If the crystal structure was determined then the .cif file should also include the values of the atomic coordinates, thermal parameters, site occupancy, etc. as well. A .raw data file in ASCII format is also acceptable provided the format is clear.

In most articles, especially those for new or improved diffraction data, a table for the powder diffraction data should be included. The data columns listed in the table are: 2θobs, 2θcal,, Δ2θ (i.e., 2θobs – 2θcal,) dobs, Iobs, (hkl), dcal, and Ical). Values of 2θobs, d obs and I obs are determined from the experimental diffraction pattern not calculated from the refined lattice parameters nor crystal structure, while values of 2θcal, dcal and Ical are calculated from refined unit-cell parameters and Miller indices (hkl). The (hkl) should be followed by an M when two (hkl) can be assigned to the observed diffraction line. Use a + symbol if three or more hkl contribute to the observed line. With today’s superior instruments and detectors use Imax=1000 scale for the intensities otherwise use Imax=100. The Icalc column can be omitted if calculated intensities are unavailable. The submitted powder diffraction data will be checked by an editorial and database building codes.

The angle 2θ is the preferred entry to the computer database, and from it dobs will be calculated from the wavelength value given for the X-ray source. The 2θ reported are the values after correction for systematic errors (2-theta zero, sample offset, …) by using an internal standard (see section 4.a.(3) above). Providing the dobs data used in the least-squares refinement permits an additional editorial check. Processing the raw data often involves smoothing and α2 component removal. If not then Note: authors should be aware of a small systematic error in some computer peak-finding programs where the α doublet is not resolved. By converting to d with a single wavelength (either α or α1), a systematic error is introduced. Because SQLAIDS uses only one wavelength, all peak 2θ positions read as α values should be converted to the α1 values corresponding to dobs in the submitted data table. Note that this problem is eliminated when α2 stripping is performed and all angle-to-d conversions are done with a single wavelength for α1.

Crystal data for the phase should include: refined unit-cell parameters with estimated standard errors, space group, formula units/unit cell (Z), and calculated density (ρx). These may be included in the abstract without repetition in the text. M20 (de Wolff, 1960) for the corrected data and FN (Smith and Snyder, 1979) for the least-squares refined cell should be included as appropriate.

The corundum reference intensity ratio (I/Ic) is a desirable component of a powder diffraction data article, because it is useful for semi-quantitative estimation of the amounts of phases in mixtures. The computer pattern modeling code POWD by Smith et al. (1983) provides a calculated I/Ic, which can be included for comparison to the observed value.

In the case that the powder pattern for the phase has been previously published in the literature, in the PDF, or both, a discussion of the improvements provided by the new powder pattern should be given.

Here are a few preferred terms for powder diffraction pattern papers:
      sample for the aliquot of the phase before grinding,
      specimen for the material placed in the diffractometer or camera,
      reflection when referring to a Bragg reflection with a specific (hkl),
      peak when referring to a peak in a diffraction pattern, which may consist of several overlapped, but not resolved, reflections, and
      unit-cell parameters instead of lattice constants or lattice parameters.

References in relation to producing PXRD data:

McMurdie, H. F., Morris, M. C., Evans, E. H., Paretzkin, B., Wong-Ng, W. (1986). Methods of producing standard X-ray diffraction powder patterns, Powder Diffr 1(1), 40–43.

Smith, G. S. and Snyder, R. L. (1979). FN: A criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing, 12, 60–65.
de Wolff, P. M. (1968). A simplified criterion for the reliability of a powder pattern indexing, 1, 108–113.

(7) Acknowledgement(s)

You may use this optional section to acknowledge funding source(s) and/or non-authors for their contributions to this research. If you wish to acknowledge specific people, state their affiliation as an affiliation will help identify the acknowledged person to the reader. Do not acknowledge reviewers or the staff of this journal. Place the acknowledgements section after the running text but before the references, and do not number the section with a Roman numeral.

(8) Conflicts of Interest

All authors must include a conflicts of interest declaration. This declaration will be subject to editorial review and may be published in the article.

Conflicts of interests are situations that could be perceived to exert an undue influence on the content, conclusions, or publication of an author’s work. They may include, but are not limited to, financial, professional, contractual or personal relationships or situations.

If the manuscript has multiple authors, the author submitting must include conflicts of interest declarations relevant to all contributing authors.

Example wording for a declaration is as follows: “Conflicts of interests: Author A is employed at company B. Author C owns shares in company D, is on the Board of company E and/or is a member of organization F. Author G has received grants from company H.” If no conflicts of interests exist, the declaration should state “Conflicts of interests: The author(s) declare no conflicts of interest.”.

(9) Supplemental Files

In this section, summarize the supplemental data files and figures associated with your manuscript in this section.

Supplemental text, data and figure files should be submitted via ScholarOne along with your manuscript and Figure files. These files can include derivation of equations, spectral data for the phases reported in the manuscript, supporting Figures and Tables not essential to the conclusions of the manuscript, but important to be associated.

To submit supplemental data, simply choose “Supplementary Material (online publication only) when uploading those files. It is recommended to use a common file types, such as .TXT, .DOCX and .PDF or .JPEG or .TIFF, to provide simplistic retrieval. Once the manuscript is approved, all files are forwarded by the Managing Editor to Cambridge University Press for inclusion in the on-line version of the manuscript.

(10) Deposited Data

New or improved PXRD data from the experimental work will be deposited with ICDD and should be noted in this section. Similarly, if the crystal structure for the phase(s) was determined then it should also be deposited with ICDD. Data deposited with ICDD are subject to the same copyright laws as the manuscript. These files are typically .raw, .cif, .dft or similar files and will be openly available on request to ICDD. Please note under the header: “____.cif” and or “____.raw” data files were deposited with ICDD. You may request this data from ICDD at info@icdd.com.”

Notes: Data files (raw/CIF/DFT etc.) that are associated with the manuscripts are required for review and acceptance.

For assistance or questions regarding supplemental or deposited data, please contact the PDJ Managing Editor, Nicole M. Ernst Boris at
boris@icdd.com or 610-325-9814.

For technical assistance with ScholarOne, please use the ‘Get Help Now’ link on the ScholarOne web site: (https://clarivate.com/webofsciencegroup/support/scholarone-manuscripts/) To contact ScholarOne Support follow this link: (https://clarivate.com/webofsciencegroup/support/scholarone-manuscripts/contact-support/)

(11) References

Use the Chicago Manual of Style format for listing references in text and in the reference list.

References must be cited in text using the author’s last name and year of publication (do not number the references). For example, a reference with one author would be cited in text like this: (de Wolff, 1968); with two authors: (Smith and Snyder, 1979); with three or more authors: (McMurdie et al., 1986). Use a semicolon (;) to separate multiple references in the same sentence: (de Wolff, 1968; Smith and Snyder, 1979; McMurdie et al., 1986). If you mention the authors name as part of the sentence, then only the year is in parenthesis: McMurdie et al. (1986).

In referring to two or more of the same author’s works published in the same year, distinguish between them in text and in the references list with a lowercase letter after the year (2000a, 2000b, 2000c…). This is important so the reader knows exactly which citation is being referenced. Be sure that the text references correlate correctly to the reference list.

References must include the names of all authors, the title of any journal or book article and must be listed alphabetically by the last name of the first author in a separate section at the end of the text. The order of presentation generally should be author(s)’ last names, including the initials of given names, year of publication, article title, journal, volume, inclusive pages, and DOI if applicable. Examples of citations follow.

Please contact the managing editor, Nicole M. Ernst Boris at pdj@icdd.com for any questions.

(1) Journal article

Cheary, R. W., and A. A. Coelho. 1998. “Axial Divergence in a Conventional X-Ray Powder
Diffractometer. I. Theoretical Foundations.” Journal of Applied Crystallography 31 (6):
851–61. doi:10.1107/S0021889898006876.

Ginell, K. M., C. Horn, R. B. Von Dreele, and B. H. Toby. “Materials for Learning Use of GSAS-II.”
Powder Diffraction 34, no. 2 (2019): 184-88. doi:10.1017/S0885715619000241

Shannon, R. D. 1976. “Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides.” Acta Crystallographica Section A 32 (5): 751–67. doi:10.1107/S0567739476001551

(2) Book

Buhrke, V. E., Jenkins, R., & Smith, D. K. (Eds.) (1998). A Practical Guide for the Preparation of Specimens for X-ray Fluorescence and X-ray Diffraction Analysis. New York, NY, Wiley.

(3) Selection from an anthology

Snyder, R., & Bish, D. L. (198). Quantitative Analysis by X-ray Powder Diffraction in D. L. Bish and J. E. Post (Eds.) Modern Powder Diffraction(Vol. 20, pp. 101–144). Chantilly, VA, Mineralogical Society of America.

(4) Report

U.S. DEPARTMENT OF COMMERCE/National Bureau of Standards. Standard X-ray Diffraction
Patterns NBS MONOGRAPH 25-SECTION 21, 1985. Accessed June 8, 2021.
https://nvlpubs.nist.gov/nistpubs/Legacy/MONO/nbsmonograph25-21.pdf

National Institute of Standards & Technology. Standard Reference Material® 674b. X-Ray Powder Diffraction Intensity Set (Quantitative Powder Diffraction Standard), 2017. Accessed June 8, 2021. https://www-s.nist.gov/srmors/certificates/674b.pdf

(5) Computer databases and software

To cite an entry in the Powder Diffraction File

ICDD has several database products, including PDF-4/Organics 2020, PDF-4+ 2020 and PDF-2 Release 2020 all edited by Dr. Soorya Kabekkodu from International Centre for Diffraction Data in Newtown Square, PA, USA. ICDD also produces Jade with MDI (now part of ICDD).

To Cite an entry in the PDF: Database entries should be noted with the PDF number in text. i.e. PDF XX-XXX-XXXX (Gates-Rector, S. D. and Blanton, T. N., (2019)).

Use the following citation in your reference list:

Gates-Rector, Stacy, and Thomas Blanton. 2019. “The Powder Diffraction File: A Quality
Materials Characterization Database.” Powder Diffraction 34 (4): 352–60. doi:10.1017/S0885715619000812.

References associated with each PDF entry can and often should be included in the manuscript text and references list.

Other references related to the use of the PDF include:
Faber, J., & Blanton, J. (2008). Full pattern comparison of experimental and calculated powder
patterns using the Integral Index method in PDF-4. Powder Diffraction, 23(2), 141-145. http://dx.doi.org/10.1154/1.2918550

Faber, J., Fawcett, T., & Goehner, R. (2005). The Powder Diffraction File (PDF): A Relational
Database for Electron Diffraction. Advances in X-ray Analysis 49, D-088. http://www.dxcicdd.com/05/PDF/John_Faber_1.pdf

Fawcett, T., Faber, J., Kabekkodu, S., & Blanton, J. (2007). A Reference Diffraction Database
for Non-Crystalline, Partially Crystalline and Amorphous Materials. Advances in X-ray Analysis 51, D-117. http://www.dxcicdd.com/07/PDF/Tim_FAwcett_1.pdf

Fawcett, T., Kabbekodu, S., Faber, J., Needham, F., & McClune, F. (2004). Evaluating
experimental methods and techniques in X-ray diffraction using 280 000 data sets in the Powder Diffraction File. Powder Diffraction, 19(1), 20-25.
http://dx.doi.org//10.1154/1.1651104

Gates, S., Blanton, T., & Fawcett, T. (2014). A new “chain” of events: Polymers in the Powder
Diffraction File (PDF®). Powder Diffraction, 29(2), 102-107. http://dx.doi.org/10.1017/S088571561400013X

Treat other software/databases similarly with the software/database name identified in text and any applicable references noted on the list.

To Cite Jade:

In Text: MDI JADE XXXX (MDI, Year) where XXXX is version name
Example: MDI JADE Pro (MDI, 2019)
In the Reference List: MDI (Year). JADE software version (Computer software), Materials Data, Livermore, CA, USA.
Example (1): MDI (2019). JADE Pro (Computer software), Materials Data, Livermore, CA, USA.
Example (2): MDI (2019). JADE 6 (Computer software), Materials Data, Livermore, CA, USA.

Other examples of software to note in text are:

GSAS-II

Toby, B. H. and R. B. Von Dreele (2013). “GSAS-II: The Genesis of a Modern Open-Source All-Purpose Crystallography Software Package.” Journal of Applied Crystallography 46: 544-549. doi: 10.1107/S0021889813003531

Toby, Brian H., and Robert B. Von Dreele. “What’s New in GSAS-II.” Powder Diffraction 29, no. S2 (2014): S2–S6. doi:10.1017/S0885715614000736.

TOPAS:

Coelho, A. A., J. Evans, I. Evans, A. Kern, and S. Parsons. “The TOPAS Symbolic Computation System.” Powder Diffraction 26, no. S1 (2011): S22-25. doi:10.1154/1.3661087.

POWDER CELL:,

Kraus, W., and G. Nolze. 1996. “POWDER CELL – a Program for the Representation and Manipulation of Crystal Structures and Calculation of the Resulting X-Ray Powder Patterns.” Journal of Applied Crystallography 29 (3): 301–3. doi:10.1107/S0021889895014920

DICVOL14:

Louër, Daniel, and Ali Boultif. 2014. “Some Further Considerations in Powder Diffraction Pattern Indexing with the Dichotomy Method.” Powder Diffraction 29 (S2): S7–12. doi:10.1017/S0885715614000906

Blanton, Justin R., Robert J. Papoular, and Daniel Louër. 2019. “PreDICT: A Graphical User Interface to the DICVOL14 Indexing Software Program for Powder Diffraction Data.” Powder Diffraction 34 (3): 233–41. doi:10.1017/S0885715619000514

For questions regarding citing PDF products or other database/software in Powder Diffraction, contact the managing editor, Nicole M. Ernst Boris (pdj@icdd.com) or 610-325-9814.

i. Tables

Extensive numerical material should be presented in tables rather than in the body of the text. Each table should be numbered with a Roman numeral (I, II, III…) and inserted in the manuscript after the Section “References”. Each table must have a caption that makes the data in the table intelligible without reference to the text. Avoid complicated column headings. If necessary, use symbols that are explained in the caption or in the table footnotes. Place the caption above the table, and single space the table and caption (do not double space). A list of each table and title should be listed under the manuscript section heading “Tables” . The Tables section follows the references list. Include the tables following the list of Tables in the manuscript. See the following for guidance:

“Submission of Manuscripts Based on Powder Diffraction Profile Fitting or Refinement (Rietveld) Methods: Deposition of Data.” 1981. Journal of Applied Crystallography 14 (3): 216–216. doi:10.1107/S0021889881009175

j. Figures

Figure files are submitted along with the manuscript file via ScholarOne. Do not embed them in the word document for your manuscript. ScholarOne will insert the Figure files with the text of the article for review and publication. It is very important to adhere to the following guidelines when preparing your illustrations so that the files are of production quality.

Optimal file formats are tagged image file (TIF/TIFF), encapsulated postscript (EPS) or high-resolution JPEG. Note: GIF and PDF files are not accepted for Figures.

For halftones and color-work a minimum resolution of 300dpi when viewed at final size, for line-work 1200dpi and for a combination of both 600dpi.

Include the figure captions both in the manuscript at the end of the references list as well as with the electronic metadata in ScholarOne.

Create illustrations using these settings:

Line artwork
Format: tif or eps
Color mode: black and white (also known as 1-bit)
Resolution: 1200 dpi

Combination artwork (line/tone)
Format: tif or eps
Color mode: grayscale (also known as 8-bit)
Resolution: 800 dpi

Black and white halftone artwork
Format: tif
Color mode: grayscale (also known as 8-bit)
Resolution: 300 dpi

Color halftone artwork
Format: tif
Color mode: CMYK Color
Resolution: 300 dpi

Make sure your figure files properly match the captions you create. If you have figures 1a through c as one file, create one caption. When submitting your paper, do not embed the figures with the text of the paper inside the word processor file. Upload the individual figure files as noted in the ScholarOne Author Guide and ScholarOne Author File Upload Guide located at: https://clarivate.com/webofsciencegroup/support/scholarone-manuscripts/for-authors/

VI. Review of Submission

A. Review of Submissions

Acceptance of manuscripts for publication is the responsibility of the Editor-in-Chief (EIC). Manuscripts are usually assigned by the EIC to an editor for the journal who selects two or more qualified referees to review the manuscript. Referees will be asked to certify the appropriateness of the subject matter for Powder Diffraction and to comment on the technical merit and presentation of the article. Authors, not reviewers, are responsible for preparing the manuscript in readable English.

Cambridge University Press has prepared English language resources at the following location:
https://www.cambridge.org/us/cambridgeenglish

The review process will be conducted anonymously unless a reviewer specifically instructs the editor to reveal his or her identity. Authors may request anonymity by selecting the appropriate option during submission and by preparing the manuscript so that the file and the paper itself do not identify the author(s). Authors may also suggest a specific individual to act as reviewer or indicate an individual who they do not want to review the paper. The author submitting the manuscript will be considered the corresponding author.

The review process will result either in acceptance of the manuscript, suggested modifications of the text prior to acceptance, or rejection of the manuscript. In cases where reviewers differ significantly in their evaluation of a paper, the editor may request a third review. When changes are required, the manuscript will be returned to the corresponding author for revision. If manuscripts returned to the author are not resubmitted within a reasonable time, the manuscript will be considered withdrawn, and a subsequent submission will be treated as a new article. All changes should be accompanied by a separate document/file detailing the responses to the reviewer’s recommendations. Manuscripts which required major changes may be sent to the reviewers for their acceptance of the changes. When the assigned editor feels the paper is ready for final decision, he or she will send the paper to the EIC for a final decision on publication. The EIC may recommend additional changes be made before accepting or rejecting the paper for publication. When the manuscript has been accepted for publication in Powder Diffraction, the author will be informed, and the manuscript will be passed on to the publisher. Rejected manuscripts will be returned to the author with comments and reasons for rejection.

Processing dates published with the manuscript will include the date the manuscript was submitted (received date) and the date of acceptance by the EIC (accepted date). The date of acceptance may be delayed until all requested revisions, figures, or other parts of the paper are received.

B. Proofs

Page proofs of articles are prepared by Nova TechSet via the Casper platform. Authors are sent a link to their proof to review and edit via Casper. Notification may take several weeks after the paper is received by Cambridge University Press. The proof should be checked with the utmost care, especially tables, equations, formulas, and symbols. Make your corrections, revisions, and additions using Casper. Check for the queries by the copyeditor carefully. Ultimate responsibility for detecting errors resides with the author. Proofs should be done in a timely manner so that there will be no production delays. See the Casper website for tutorials and contact the PDJ Production Editor (pdjproduction@cambridge.org)

C. Color figures online

If authors supply usable color graphics files in time for the production process, color will appear in the online journal free of charge. Usable color graphics files must be created by the authors as described above. Figures will continue to appear in black and white in the print version with a notation “(Color online)” in the caption to alert readers that this Figure in color is available online.

Authors should not submit two versions of the same illustration (for example, one in color and another in black and white). When preparing illustrations that will appear in color in the online journal and in black and white in the printed journal, authors must ensure that colors chosen will reproduce well when printed in black and white, and descriptions of figures in text and captions will be sufficiently clear for both print and online versions. This is the author’s responsibility.

If color figures submitted are of acceptable quality, authors will see color versions of those illustrations when viewing their author proofs. At the proof stage and if not already included, authors must insert the phrase “(Color online)” into the captions of color figures. Authors can simply state in the reply e-mail which figures are color online, but this must be done by the author (color online notation may also be included in the figure caption prior to submission). Example of an amended figure caption: Figure 10. (Color online) Experimental (dotted curve) and simulated (solid curve) X-ray diffraction spectra.

VII. Indexing and DOI Assignment

Powder Diffraction includes an Author Index at the end of each printed issue and are cumulative per volume. Powder Diffraction is abstracted and/or indexed by the following abstracting and indexing services:

Chemical Abstracts Service
Clarivate Analytics (Journal Citation Reports)
EBSCOhost
Elsevier BV
International Atomic Energy Agency
MinAbs Online
OCLC
Ovid
ProQuest
SPIN Web (Searchable Physics Information Notices)

CrossRef assigns the Digital Object Identifier (DOI) for each accepted manuscript in PDJ after Cambridge University Press has fully accepted the typeset manuscript. The DOI is published with the manuscript on FirstView. See the CrossMark logo on published article for updates by CrossRef.