Publication detail

Stability of Cu and Al crystals along displacive transformation paths

ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.

English title

Stability of Cu and Al crystals along displacive transformation paths

Type

Abstract

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. Total energy is computed by means of many-body semiempirical interatomic potentials developed by Mishin and ab initio electronic structure calculations (ultra-soft pseudopotentials, VASP code). Comparison of these two calculations provides a means for the further analysis of the efficacy of the potentials. The additional testing gives further insight into the usefulness of classical potentials for atomistic modelling of lattice defects in these metals.

Released

2004-07-19

Location

Praha

Book

Book of abstracts CMD20

Pages from–to

267–

Pages count

1

BIBTEX


@misc{BUT60403,
  author="Miroslav {Černý} and Robert {Boyer} and Mojmír {Šob} and Sidney {Yip}",
  title="Stability of Cu and Al crystals along displacive transformation paths",
  booktitle="Book of abstracts CMD20",
  year="2004",
  pages="1",
  address="Praha",
  note="Abstract"
}