Detail publikace
Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.
Originální název
Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
Typ
článek v časopise - ostatní, Jost
Jazyk
angličtina
Originální abstrakt
Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied by ab initio electronic structure calculations (ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of the efficacy of the potentials in atomistic modeling of more complicated configurations, such as extended defects.
Klíčová slova
Metals; Crystal structure and symmetry; Elasticity; Strain; High pressure
Autoři
ČERNÝ, M.; BOYER, R.; ŠOB, M.; YIP, S.
Rok RIV
2005
Vydáno
12. 1. 2005
Nakladatel
Springer
ISSN
0928-1045
Periodikum
Journal of Computer-Aided Materials Design
Ročník
12
Číslo
12
Stát
Nizozemsko
Strany od
161
Strany do
173
Strany počet
13
BibTex
@article{BUT42737,
author="Miroslav {Černý} and Robert {Boyer} and Mojmír {Šob} and Sidney {Yip}",
title="Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths",
journal="Journal of Computer-Aided Materials Design",
year="2005",
volume="12",
number="12",
pages="161--173",
issn="0928-1045"
}