Stochastic molecular dynamics in simulations of metalloid impurities in metals

David Fuks; Simon Dorfman; Kleber C. Mundim; Donald E. Ellis

doi:10.1002/qua.1533

Stochastic molecular dynamics in simulations of metalloid impurities in metals

David Fuks
, Simon Dorfman
, Kleber C. Mundim
, Donald E. Ellis

Department of Materials Engineering

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

6 Scopus citations

Abstract

A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals.

Original language	English
Pages (from-to)	354-367
Number of pages	14
Journal	International Journal of Quantum Chemistry
Volume	85
Issue number	4-5
DOIs	https://doi.org/10.1002/qua.1533
State	Published - 15 Nov 2001
Event	International Symposium on Atomic, Molecular and Condensed Matter Theory - St.Augustine, FL, United States Duration: 24 Feb 2001 → 2 Mar 2001

Keywords

Atomistic simulations
Grain boundaries
Many-body interactions
Nonempirical potentials
Structure and stability

ASJC Scopus subject areas

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

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10.1002/qua.1533

Cite this

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title = "Stochastic molecular dynamics in simulations of metalloid impurities in metals",

abstract = "A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals.",

keywords = "Atomistic simulations, Grain boundaries, Many-body interactions, Nonempirical potentials, Structure and stability",

author = "David Fuks and Simon Dorfman and Mundim, \{Kleber C.\} and Ellis, \{Donald E.\}",

year = "2001",

month = nov,

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doi = "10.1002/qua.1533",

language = "English",

volume = "85",

pages = "354--367",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley \& Sons Inc.",

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note = "International Symposium on Atomic, Molecular and Condensed Matter Theory ; Conference date: 24-02-2001 Through 02-03-2001",

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TY - JOUR

T1 - Stochastic molecular dynamics in simulations of metalloid impurities in metals

AU - Fuks, David

AU - Dorfman, Simon

AU - Mundim, Kleber C.

AU - Ellis, Donald E.

PY - 2001/11/15

Y1 - 2001/11/15

N2 - A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals.

AB - A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals.

KW - Atomistic simulations

KW - Grain boundaries

KW - Many-body interactions

KW - Nonempirical potentials

KW - Structure and stability

UR - https://www.scopus.com/pages/publications/0035890981

U2 - 10.1002/qua.1533

DO - 10.1002/qua.1533

M3 - Conference article

AN - SCOPUS:0035890981

SN - 0020-7608

VL - 85

SP - 354

EP - 367

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4-5

T2 - International Symposium on Atomic, Molecular and Condensed Matter Theory

Y2 - 24 February 2001 through 2 March 2001

ER -

Stochastic molecular dynamics in simulations of metalloid impurities in metals

Abstract

Keywords

ASJC Scopus subject areas

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