Publication detail

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

ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.

English title

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

Type

Peer-reviewed article not indexed in WoS or Scopus

Language

en

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 in English

Metals; Crystal structure and symmetry; Elasticity; Strain; High pressure

Released

2005-01-12

Publisher

Springer

ISSN

0928-1045

Journal

Journal of Computer-Aided Materials Design

Volume

12

Number

12

Pages from–to

161–173

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"
}