Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift

J. M. André; J. L. Brédas; V. Coropceanu; R. J. Silbey

doi:10.1002/qua.10357

Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift

J. M. André, J. L. Brédas, V. Coropceanu, R. J. Silbey

Research output: Contribution to journal › Conference article › peer-review

Abstract

We performed nonempirical simulations of the properties of the tungsten ∑₃(111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.

Original language	English (US)
Pages (from-to)	1448-1456
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	90
Issue number	4-5
DOIs	https://doi.org/10.1002/qua.10357
State	Published - Nov 15 2002
Externally published	Yes
Event	Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States Duration: Feb 23 2002 → Mar 1 2002

Keywords

Ab initio calculations
Boron
Grain boundaries
Many-body interactions
Sliding
Tungsten

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.10357

Cite this

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title = "Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift",

abstract = "We performed nonempirical simulations of the properties of the tungsten ∑3(111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.",

keywords = "Ab initio calculations, Boron, Grain boundaries, Many-body interactions, Sliding, Tungsten",

author = "Andr{\'e}, {J. M.} and Br{\'e}das, {J. L.} and V. Coropceanu and Silbey, {R. J.}",

year = "2002",

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doi = "10.1002/qua.10357",

language = "English (US)",

volume = "90",

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journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "4-5",

note = "Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology ; Conference date: 23-02-2002 Through 01-03-2002",

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TY - JOUR

T1 - Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift

AU - André, J. M.

AU - Brédas, J. L.

AU - Coropceanu, V.

AU - Silbey, R. J.

PY - 2002/11/15

Y1 - 2002/11/15

N2 - We performed nonempirical simulations of the properties of the tungsten ∑3(111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.

AB - We performed nonempirical simulations of the properties of the tungsten ∑3(111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.

KW - Ab initio calculations

KW - Boron

KW - Grain boundaries

KW - Many-body interactions

KW - Sliding

KW - Tungsten

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U2 - 10.1002/qua.10357

DO - 10.1002/qua.10357

M3 - Conference article

AN - SCOPUS:0037112119

SN - 0020-7608

VL - 90

SP - 1448

EP - 1456

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4-5

T2 - Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology

Y2 - 23 February 2002 through 1 March 2002

ER -

Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift

Abstract

Keywords

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