Diffusion properties of tungsten from atomistic simulations with ab initio potentials

K. C. Mundim; L. A.C. Malbouisson; S. Dorfman; D. Fuks; J. Van Humbeeck; V. Liubich

doi:10.1016/S0166-1280(00)00788-0

Diffusion properties of tungsten from atomistic simulations with ab initio potentials

K. C. Mundim
, L. A.C. Malbouisson
, S. Dorfman
, D. Fuks
, J. Van Humbeeck
, V. Liubich

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

17 Scopus citations

Abstract

The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

Original language	English
Pages (from-to)	191-197
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	539
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(00)00788-0
State	Published - 20 Apr 2001
Externally published	Yes

Keywords

Diffusion
Interatomic potentials
Non-empirical calculations
Tungsten
Vacancy

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/S0166-1280(00)00788-0

Cite this

@article{e4ea128d8b094223af6bdf9714ca2047,

title = "Diffusion properties of tungsten from atomistic simulations with ab initio potentials",

abstract = "The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.",

keywords = "Diffusion, Interatomic potentials, Non-empirical calculations, Tungsten, Vacancy",

author = "Mundim, \{K. C.\} and Malbouisson, \{L. A.C.\} and S. Dorfman and D. Fuks and \{Van Humbeeck\}, J. and V. Liubich",

year = "2001",

month = apr,

day = "20",

doi = "10.1016/S0166-1280(00)00788-0",

language = "English",

volume = "539",

pages = "191--197",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Diffusion properties of tungsten from atomistic simulations with ab initio potentials

AU - Mundim, K. C.

AU - Malbouisson, L. A.C.

AU - Dorfman, S.

AU - Fuks, D.

AU - Van Humbeeck, J.

AU - Liubich, V.

PY - 2001/4/20

Y1 - 2001/4/20

N2 - The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

AB - The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.

KW - Diffusion

KW - Interatomic potentials

KW - Non-empirical calculations

KW - Tungsten

KW - Vacancy

UR - https://www.scopus.com/pages/publications/0035917979

U2 - 10.1016/S0166-1280(00)00788-0

DO - 10.1016/S0166-1280(00)00788-0

M3 - Article

AN - SCOPUS:0035917979

SN - 0166-1280

VL - 539

SP - 191

EP - 197

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Diffusion properties of tungsten from atomistic simulations with ab initio potentials

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this