期刊
MATHEMATICS AND COMPUTERS IN SIMULATION
卷 80, 期 7, 页码 1393-1410出版社
ELSEVIER
DOI: 10.1016/j.matcom.2009.08.008
关键词
First-principles; Statistical mechanics; Thermodynamics; Phase stability; Diffusion
类别
资金
- Direct For Mathematical & Physical Scien [0748516] Funding Source: National Science Foundation
- Division Of Materials Research [0748516] Funding Source: National Science Foundation
Predicting measurable thermodynamic and kinetic properties of solids from first-principles requires the use of statistical mechanics A major challenge for materials of technological importance arises from the fact that first-principles electronic structure calculations of elementary excited states ate computationally very demanding Hence statistical mechanical averaging over the spectrum of excited states must rely on the use of effective Hamiltonians that are parameterized by a limited number of first-principles electronic structure calculations, but nevertheless predict energies of excited states with a high level accuracy Here we review Important effective Hamiltonians that account for vibrational and configurational degrees of freedom in multi-component crystalline solids and show how they can be used to m edict phase stability as a function of composition and temperature as well as kinetic transport constants such as diffusion coefficients in non-dilute crystalline solids (C) 2009 IMACS. Published by Elsevier B V. All rights reserved.
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