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ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.
Original Title
Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
Type
journal article - other
Language
English
Original Abstract
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.
Keywords
Metals; Crystal structure and symmetry; Elasticity; Strain; High pressure
Authors
ČERNÝ, M.; BOYER, R.; ŠOB, M.; YIP, S.
RIV year
2005
Released
12. 1. 2005
Publisher
Springer
ISBN
0928-1045
Periodical
Journal of Computer-Aided Materials Design
Year of study
12
Number
State
Kingdom of the Netherlands
Pages from
161
Pages to
173
Pages count
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" }