structure-property relationships: guide for materials discovery
DESCRIPTION
Ab Initio Construction of Structure-Property Relationships Axel van de Walle, California Institute of Technology, DMR 0907669. Structure-property relationships: Guide for materials discovery. Project focus: Effect of the symmetry of a crystal on its properties, e.g.: - PowerPoint PPT PresentationTRANSCRIPT
Ab Initio Construction of Structure-Property Relationships
Axel van de Walle, California Institute of Technology, DMR 0907669
• Structure-property relationships: Guide for materials discovery.
• Project focus: Effect of the symmetry of a crystal on its properties, e.g.:
• elastic and dielectic constants• surface energies, etc.
and how they change with direction (anisotropy).
• Novel aspect:Methodology based on first-principles electronic structure calculations.
• First year’s main findings:Found general mathematical “bases” to represent anisotropic properties for all of the 32 possible crystallographic point symmetry groups.
All crystallographic point symmetry groups (m: mirror, #: #-fold rotation, -: inversion ). Insets show examples of symmetry-adapted bases for anisotropic properties (first few terms shown).
1 1 2 m
2/m 3 3 3m
3m 32 4 4
422 4mm 4/m 4/mmm
42m 6 6 622
6mm 6/m 6/mmm 6m2
222 mmm mm2 m3m
m3 432 43m 23
The methods devised under this grant have been implemented within the PI's widely used Alloy Theoretic Automated Toolkit (ATAT), a software package enabling atomistic and thermodynamic modeling of alloys. This package is freely available on the world-wide web:
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Broader Impacts
Axel van de Walle, California Institute of Technology, DMR 0907669
http://www.its.caltech.edu/~avdw/atat
Research groups using ATAT worldwide.