Relaxation of atoms in the tungsten Σ3(111) grain boundary with and without boron interstitials

Kleber C. Mundim; Vlad Liubich; Simon Dorfman; Joshua Felsteiner; David Fuks; Gunnar Borstel

doi:10.1016/S0038-1098(01)00076-X

Relaxation of atoms in the tungsten Σ₃(111) grain boundary with and without boron interstitials

Kleber C. Mundim, Vlad Liubich, Simon Dorfman, Joshua Felsteiner, David Fuks, Gunnar Borstel

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

2 Scopus citations

Abstract

We study lattice reconstruction of tungsten near the Σ₃(111) grain boundary (GB) and calculate relaxations of atoms in the vicinity of the Σ₃GB in tungsten with and without boron interstitials. Monte Carlo (MC) atomistic simulations have been used to obtain the relaxed configuration of the lattice in the vicinity of the GB. The interacting potentials used in these simulations were obtained by a recursion procedure from nonempirical calculations. We show that boron atoms influence significantly the structure of the lattice in near the tungsten Σ₃(111) GB. The displacements of the atoms are determined mainly by W-B and W-W interactions.

Original language	English
Pages (from-to)	301-304
Number of pages	4
Journal	Solid State Communications
Volume	118
Issue number	6
DOIs	https://doi.org/10.1016/S0038-1098(01)00076-X
State	Published - 11 May 2001
Externally published	Yes

Keywords

C. Grain boundaries
D. Elasticity

ASJC Scopus subject areas

Chemistry (all)
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/S0038-1098(01)00076-X

Cite this

@article{4e91adae2e9640cb9cd7ddcdac1f1091,

title = "Relaxation of atoms in the tungsten Σ3(111) grain boundary with and without boron interstitials",

abstract = "We study lattice reconstruction of tungsten near the Σ3(111) grain boundary (GB) and calculate relaxations of atoms in the vicinity of the Σ3GB in tungsten with and without boron interstitials. Monte Carlo (MC) atomistic simulations have been used to obtain the relaxed configuration of the lattice in the vicinity of the GB. The interacting potentials used in these simulations were obtained by a recursion procedure from nonempirical calculations. We show that boron atoms influence significantly the structure of the lattice in near the tungsten Σ3(111) GB. The displacements of the atoms are determined mainly by W-B and W-W interactions.",

keywords = "C. Grain boundaries, D. Elasticity",

author = "Mundim, {Kleber C.} and Vlad Liubich and Simon Dorfman and Joshua Felsteiner and David Fuks and Gunnar Borstel",

note = "Funding Information: This work was supported by the Israel Science Foundation founded by the Israel Academy of Sciences and Humanities (Grant #380/97-11.7). We are greatly indebted to A.V. Ruban for the support during our CPA calculations. We are grateful to D.E. Ellis and G. Krasko for fruitful discussions.",

year = "2001",

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doi = "10.1016/S0038-1098(01)00076-X",

language = "English",

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pages = "301--304",

journal = "Solid State Communications",

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TY - JOUR

T1 - Relaxation of atoms in the tungsten Σ3(111) grain boundary with and without boron interstitials

AU - Mundim, Kleber C.

AU - Liubich, Vlad

AU - Dorfman, Simon

AU - Felsteiner, Joshua

AU - Fuks, David

AU - Borstel, Gunnar

N1 - Funding Information: This work was supported by the Israel Science Foundation founded by the Israel Academy of Sciences and Humanities (Grant #380/97-11.7). We are greatly indebted to A.V. Ruban for the support during our CPA calculations. We are grateful to D.E. Ellis and G. Krasko for fruitful discussions.

PY - 2001/5/11

Y1 - 2001/5/11

N2 - We study lattice reconstruction of tungsten near the Σ3(111) grain boundary (GB) and calculate relaxations of atoms in the vicinity of the Σ3GB in tungsten with and without boron interstitials. Monte Carlo (MC) atomistic simulations have been used to obtain the relaxed configuration of the lattice in the vicinity of the GB. The interacting potentials used in these simulations were obtained by a recursion procedure from nonempirical calculations. We show that boron atoms influence significantly the structure of the lattice in near the tungsten Σ3(111) GB. The displacements of the atoms are determined mainly by W-B and W-W interactions.

AB - We study lattice reconstruction of tungsten near the Σ3(111) grain boundary (GB) and calculate relaxations of atoms in the vicinity of the Σ3GB in tungsten with and without boron interstitials. Monte Carlo (MC) atomistic simulations have been used to obtain the relaxed configuration of the lattice in the vicinity of the GB. The interacting potentials used in these simulations were obtained by a recursion procedure from nonempirical calculations. We show that boron atoms influence significantly the structure of the lattice in near the tungsten Σ3(111) GB. The displacements of the atoms are determined mainly by W-B and W-W interactions.

KW - C. Grain boundaries

KW - D. Elasticity

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U2 - 10.1016/S0038-1098(01)00076-X

DO - 10.1016/S0038-1098(01)00076-X

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VL - 118

SP - 301

EP - 304

JO - Solid State Communications

JF - Solid State Communications

IS - 6

ER -