First-Principles Statistical Mechanics of Multicomponent Crystals

Volume: 48, Issue: 1, Pages: 27 - 55
Published: Jul 1, 2018
Abstract
The importance of configurational, vibrational, and electronic excitations in crystalline solids of technological interest makes a rigorous treatment of thermal excitations an essential ingredient in first-principles models of materials behavior. This contribution reviews statistical mechanics approaches that connect a crystal's electronic structure to its thermodynamic and kinetic properties. We start with a description of a thermodynamic and...
Paper Details
Title
First-Principles Statistical Mechanics of Multicomponent Crystals
Published Date
Jul 1, 2018
Volume
48
Issue
1
Pages
27 - 55
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