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Density functional theory meets statistical physics: from the atomistic to the mesoscopic properties of alloys
Author(s) -
Müller Stefan
Publication year - 2006
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2373
Subject(s) - mesoscopic physics , intermetallic , density functional theory , alloy , statistical physics , cluster expansion , cluster (spacecraft) , monte carlo method , materials science , ab initio , electronic structure , ab initio quantum chemistry methods , thermodynamics , computational chemistry , physics , chemistry , condensed matter physics , molecule , computer science , mathematics , quantum mechanics , metallurgy , statistics , programming language
Today, calculations based on density functional theory (DFT) allow us to study a number of metal alloy properties, as e.g. formation enthalpies, or electronic and elastic properties of intermetallic compounds. However, such so‐called ( ab initio ) calculations can only be applied as long as the alloy structure requires only small unit cells for the crystallographic description. This limitation can be overcome by combining DFT calculations with the so‐called Cluster Expansion (CE) methods and Monte‐Carlo (MC) simulations. The concept will be applied to study two characteristic type of interfaces, namely, the boundary between solid solution and precipitate as well as the alloy's surface. Copyright © 2006 John Wiley & Sons, Ltd.