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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.:
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Ab Initio Construction of Structure-Property RelationshipsAxel 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).
Broader ImpactsAxel van de Walle, California Institute of Technology, DMR 0907669 Please insert an image or group of images here to illustrate your broader impacts activities. If you need more space, you may reduce the adjacent textbox. Please use lettering that is clearly visible (i.e. not too small). Please include a brief figure caption. 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: http://www.its.caltech.edu/~avdw/atat Research groups using ATAT worldwide.
