Thermodynamic properties from ab-initio calculations:: New theoretical developments, and applications to various materials systems

被引:30
作者
Fähnle, M
Drautz, R
Lechermann, F
Singer, R
Diaz-Ortiz, A
Dosch, H
机构
[1] Max Planck Inst Met Res, D-70569 Stuttgart, Germany
[2] CNS, Natl Supercomp Ctr, IPICyT, San Luis Potosi 78231, Mexico
来源
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2005年 / 242卷 / 06期
关键词
D O I
10.1002/pssb.200440010
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The great power of the cluster-expansion method for atomistic simulations of the ground state properties and the thermodynamic properties of multi-component solids is highlighted. In the first part of the paper some recently developed combinations of this method with other atomistic simulation techniques (N-body potentials and cluster functionals) are discussed. In the second part the ab-initio cluster expansion method is used to investigate the ground-state structures for bulk FexCo1-x, the Ni90%-Al(110) surface and for adatom configurations on Mo(112), and the phase diagram for the system Ni-Fe-Al. Finally, an outlook for future applications of this calculational technique is given. (c) 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码:1159 / 1173
页数:15
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