Publication detail

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

ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.

Czech title

Struktury s vyšší energií a stabilita Cu a Al krystalů podél transformačních drah.

English title

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

Type

journal article - other

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.

Czech abstract

Stabilita základního stavu a fází s vyšší energií Cu a Al, které se nachazí podél tetragonálních (bcc-fcc), trigonálních (bcc-sc-fcc) a hexagonálních (bcc-hcp) transformačních drah, je studována ab initio výpočty elektronové struktury (kód VASP) a mnohočásticovými semi-empirickými meziatomovými potenciály vyvinutými Mishinem a spol. Srovnání obou výpočtů poskytuje prostředek k další analýze účinnosti potenciálů v atomistickém modelování složitějších konfigurací, jako např. rozsáhlých defektů.

English 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 Czech

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

Keywords in English

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

RIV year

2005

Released

12.01.2005

Publisher

Springer

ISSN

0928-1045

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",
  year="2005",
  volume="12",
  number="12",
  month="January",
  pages="161--173",
  publisher="Springer",
  issn="0928-1045"
}