Metals and Alloys Subcommittee Agenda and Minutes
Metals and Alloys Subcommittee
March 19, 2003
Chairman: Howard Jones
Call to Order and Attendance
Howard Jones called the Metals and Alloys (M&A) Subcommittee meeting to order about 11:05 a.m. The Attendance List is on file at Headquarters, and the Agenda is shown below.
- Call to order and attendance
- Approval of minutes
- Board of Directors items (Cam Hubbard)
- Set 53 review (Pete Wallace)
- New calculated Metals and Alloys patterns (Howard Jones)
- Metals and Alloys Working Group (Pete Wallace)
· Pearson Symbol Code Index (PSCI) review
· Strukturbericht Symbol Index (SSI) updating
· Common Names Index (CNI) updating
· Duplicate pattern review
- Calculated pattern round robin (Howard Jones)
- Metals and Alloys Subcommittee web page (Howard Jones)
- Metals and Alloys Virtual Blue Book (Howard Jones)
· List of proposed tables
· Status of Virtual Blue Book
- New Items (Howard Jones)
A. Electron backscatter diffraction
· Reduced cell information
· Further reduction of duplicates
B. Discussion regarding the alliance between Materials Phases Data Systems (MPDS) and the International Centre for Diffraction Data (ICDD)
· Possible prototype structure "clearing house"
· Other ideas
C. Fall Metals and Alloys Subcommittee conference call
Approval of Minutes
One change to the M&A Subcommittee meeting minutes of March 2002 was made. In the title for the section on Prototype Structure Profiles, the chairman's name was incorrectly given as Johnson. This was changed to Jones, and the minutes were approved.
Board of Directors Items (Cam Hubbard)
International Centre for Diffraction Data / Materials Phases Data Systems agreement is announced.
Cam Hubbard announced that the International Centre for Diffraction Data (ICDD) and the Materials Phases Data Systems (MPDS) have signed an agreement whereby the ICDD will have access to structural data, diffraction data, and references in the MPDS Pauling File. As a result of this agreement, the ICDD will calculate thousands of powder patterns from Pauling File structural data and enter them in the Powder Diffraction File (PDF).
Of particular interest to the M&A Subcommittee is that the first 28,000 or so Pauling File patterns that enter the PDF will be for binary compounds of interest to metallurgists and materials scientists.
The Board of Directors passed the motion from the previous M&A meeting. (The motion dealt with the archiving of Atomic Structural Data in the ICDD relational database when such storage is permissible.)
Set 53 Review (Pete Wallace)
The review of new M&A patterns is complete through March 2003, and the results have been returned to ICDD Headquarters.
New Calculated M&A Patterns (Howard Jones)
No report was made on this topic.
M&A Working Group (Pete Wallace)
The M&A Working Group met March 15-18, 2003 with Mike Bennett, Jeff Dann, Howard Jones, Giora Kimmel, Eric Peterson, and Pete Wallace present. Giora and Eric are new members of the group. Highlights of this meeting are given below.
Pearson Symbol Code Index (PSCI) Review
The status of this project is given in Attachment 1.
Strukturbericht Symbol Index (SSI) updating
The SSI, a cross-reference between the older Strukturbericht prototypes and the newer Pearson's Handbook Desk Edition prototypes, has been updated and the new index appears in ICDD products now.
Common Names Index (CNI) updating
This index is now up-to-date and only lacks footnotes in order to be published. This task will be completed this summer.
Duplicate pattern review
This project is complete with respect to the PDF entries derived from the ICSD database. More work is anticipated when data from the Pauling File arrives.
Calculated pattern round robin (Howard Jones)
The comments below are taken from a viewgraph Howard presented to the subcommittee.
· Our initial goal is to view the variability of powder patterns calculated
without requiring a particular set of constraints. [Note: We are aware
of the recommendations for calculating powder patterns produced by a
task group headed by Charlotte Lowe-Ma, but we will not use them in the
first phase of the round robin since our goal is to evaluate the powder
pattern variability produced by participants using their usual procedures.]
· As a first step, a few volunteers from the M&A Working Group are to calculate the Calvert Test Data problems using about four different computer programs. This work is to be completed by September 2003 and will be reviewed in Fall M&A Working Group meeting.
· Based on the results, we would create the instructions, etc for the calculations and send them out to participants in the round robin.
[Secretary's note: A secondary goal of this work is to increase the participation of overseas members in M&A activities. We feel that this round robin is a good vehicle to do just that.]
Metals and Alloys Subcommittee web page (Howard Jones)
An M&A website outline has been created for the ICDD home page. Neither the outline nor the web page content is complete yet. To date, the outline includes space for (a) the Calvert Test Data, (b) task group recommendations for how to use the test data, (c) the answers to the test problems, and (d) a discussion of the Pearson symbol and the Pearson symbol code, their value, and how to calculate them. Other items may be added as appropriate.
The following motion was then made by Pete Wallace and seconded by Jeff Dann.
Motion 1: The Metals and Alloys Subcommittee requests that ICDD Headquarters assist the Subcommittee in creating the Subcommittee's web page.
Notes to Motion 1: Metals and Alloys Subcommittee members will supply the web-page content. Some of the content will be in the form of downloadable data for calculating powder diffraction patterns. More information on the content is on the attached page.
Important Note: Tim Fawcett requested that all M&A web page content be submitted to and approved by the internal Publication Review Committee prior to posting. This is an ISO standard procedure used by the ICDD for all public documents.
The motion passed unanimously.
Metals and Alloys Virtual Blue Book (Howard Jones)
The M&A Virtual Blue Book (VBB) is an editorial tool used by M&A volunteers to edit data in the M&A subfile.
List of Proposed Tables
The following tables will comprise the M&A VBB
1. Alphabetical formula index sorted through quaternary phases
2. Pearson symbol code (PSC) index
3. Common names index
4. Strukturbericht symbol index
5. Prototype indexes of three types
· Sorted alphabetically by prototype
· Sorted by PSC
· Prototype profile
Additional features of the VBB include:
- Embedded hotlinks in the tables that permit (a) jumping from one table to another and (b) the display of one-page card images (i.e., all the information from a card will be available on a single screen), and
- Phase diagram schematics. [Secretary's Note: These are not phase diagrams and will not contain temperatures or phase fields. The schematics will be generated using information in the alphabetical formula index.]
Status of the Virtual Blue Book
To make the VBB current with what is available at ICDD Headquarters, Howard Jones has asked Terry Kahmer if the M&A Subcommittee could have an electronic copy of the M&A subfile (including patterns still in the editorial process) in flat-file form. Terry indicated to Howard that she would look into it. [Secretary's Note: This request does not require the creation of an index file.]
New Items (Howard Jones)
Electron backscatter diffraction
Howard discussed what might be done to (or added to) the M&A subfile to assist researchers using electron backscatter diffraction. After some discussion, it was decided to recommend no changes at this time. Reduced cell information is already in the relational database, and duplicates have been minimized with the recent completion of the ICDD Headquarters duplicate review.
Discussion regarding the alliance between Materials Phases Data Systems (MPDS) and the International Centre for Diffraction Data (ICDD)
Howard led a brief discussion regarding the MPDS/ICDD alliance and areas
where we might have common interests. Several areas emerged from the
discussion. These included, but are not limited to,
· Sharing information on the editorial process of each organization,
· Working out a process to identify when a new prototype has been identified,
· Having a process to notify the other organization when a new prototype structure is identified, and
· Having a common index of approved prototypes.
After the discussion, the following motion was made by Pete Wallace
and seconded by Jeff Dann.
Motion 2: The Metals and Alloys Subcommittee requests that ICDD Headquarters set up a meeting between ICDD editorial personnel, Metals and Alloys Subcommittee editorial personnel, and MPDS editorial personnel.
Notes to Motion 2: The purpose of the meeting would be to discuss editorial
practices including the identification of new prototype structures. If
possible, the meeting should be scheduled to coincide with the Metals
and Alloys Working Group meeting in mid-October 2003.
The motion was passed unanimously.
Fall Metals and Alloys Subcommittee conference call
As one means of gaining more participation of overseas M&A members, Howard suggested using ICDD Headquarters' facilities for a subcommittee conference call. Such a call might be made at the fall M&A Working Group meeting. No decision was made on the call was made at this time.
The meeting was adjourned at about 12:00 pm.