Lattice strain due to an atomic vacancy

Shidong Li; Michael S. Sellers; Cemal Basaran; Andrew J. Schultz; David A. Kofke

doi:10.3390/ijms10062798

Lattice strain due to an atomic vacancy

Shidong Li
, Michael S. Sellers
, Cemal Basaran
, Andrew J. Schultz
, David A. Kofke

University at Buffalo

SUNY Buffalo

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

44 Scopus citations

Abstract

Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.

Original language	English
Pages (from-to)	2798-2808
Number of pages	11
Journal	International Journal of Molecular Sciences
Volume	10
Issue number	6
DOIs	https://doi.org/10.3390/ijms10062798
State	Published - Jun 2009

Keywords

Electromigration
Embedded-atom method
Lattice strain
Molecular dynamic simulations
Thermomigration
Vacancy transport
Virial stress

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10.3390/ijms10062798

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title = "Lattice strain due to an atomic vacancy",

abstract = "Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.",

keywords = "Electromigration, Embedded-atom method, Lattice strain, Molecular dynamic simulations, Thermomigration, Vacancy transport, Virial stress",

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AU - Li, Shidong

AU - Sellers, Michael S.

AU - Basaran, Cemal

AU - Schultz, Andrew J.

AU - Kofke, David A.

PY - 2009/6

Y1 - 2009/6

N2 - Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.

AB - Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.

KW - Electromigration

KW - Embedded-atom method

KW - Lattice strain

KW - Molecular dynamic simulations

KW - Thermomigration

KW - Vacancy transport

KW - Virial stress

UR - https://www.scopus.com/pages/publications/67649643428

U2 - 10.3390/ijms10062798

DO - 10.3390/ijms10062798

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SP - 2798

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JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

IS - 6

ER -

Lattice strain due to an atomic vacancy

Abstract

Keywords

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