Items related to Computer Programs for Structural Chemistry: Match1...
Computer Programs for Structural Chemistry: Match1 and Match2, Fortran Programs to Predict and Evaluate Mutual Orientation of Polycrystals (Classic Reprint) - Hardcover
Synopsis
Learn how two FORTRAN programs predict and evaluate how crystal patterns align in polycrystals, for better understanding of epitaxy and twinning.
This technical guide explains two computer programs written in FORTRAN V for the UNIVAC 1108. It shows how MATCH1 finds all matching networks between unit cell lattices and ranks them by dimenional fit. MATCH2 then assesses the quality of structural matches using atom slices and vector environments. A third program, MATCH3, is described as a future development to handle more complex twinning cases. The material is practical for researchers studying crystal structures and pattern recognition in materials science.
- Understand how matching networks are identified and ordered by fit.
- See how slices and atomic environments are compared to measure structural compatibility.
- Learn about the preparation and input data needed for these programs.
- Get context on the limitations and scope, including when twinning involves rotations or reflections.
Ideal for readers of computational chemistry and materials science who work with crystal structures and epitaxy.
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