Publication detail

Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths

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

12

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"
}