Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method: Application to self diffusion

D. Fuks; J. Pelleg; S. N. Rashkeev; S. Dorfman

doi:10.1007/BF01320510

Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method: Application to self diffusion

D. Fuks, J. Pelleg, S. N. Rashkeev, S. Dorfman

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

Original language	English
Pages (from-to)	469-473
Number of pages	5
Journal	Zeitschrift für Physik B Condensed Matter
Volume	92
Issue number	4
DOIs	https://doi.org/10.1007/BF01320510
State	Published - 1 Dec 1993

Keywords

61.70.Bv
66.30.Fq

ASJC Scopus subject areas

Condensed Matter Physics

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10.1007/BF01320510

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abstract = "Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.",

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T1 - Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method

T2 - Application to self diffusion

AU - Fuks, D.

AU - Pelleg, J.

AU - Rashkeev, S. N.

AU - Dorfman, S.

PY - 1993/12/1

Y1 - 1993/12/1

N2 - Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

AB - Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

KW - 61.70.Bv

KW - 66.30.Fq

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DO - 10.1007/BF01320510

M3 - Article

AN - SCOPUS:34250077351

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JO - Zeitschrift für Physik B Condensed Matter

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IS - 4

ER -

Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method: Application to self diffusion

Abstract

Keywords

ASJC Scopus subject areas

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