Pressure-transmitting boundary conditions for molecular-dynamics simulations

Carsten Schäfer; Herbert M. Urbassek; Leonid V. Zhigilei; Barbara J. Garrison

doi:10.1016/S0927-0256(01)00263-4

Pressure-transmitting boundary conditions for molecular-dynamics simulations

Carsten Schäfer, Herbert M. Urbassek, Leonid V. Zhigilei, Barbara J. Garrison

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

95 Scopus citations

Abstract

A scheme for establishing boundary conditions in molecular-dynamics simulations that prevent pressure wave reflection out of the simulation volume is formulated. The algorithm is easily implemented for a one-dimensional geometry. Its efficiency is tested for compressive waves in Cu.

Original language	English (US)
Pages (from-to)	421-429
Number of pages	9
Journal	Computational Materials Science
Volume	24
Issue number	4
DOIs	https://doi.org/10.1016/S0927-0256(01)00263-4
State	Published - Jul 2002

All Science Journal Classification (ASJC) codes

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/S0927-0256(01)00263-4

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title = "Pressure-transmitting boundary conditions for molecular-dynamics simulations",

abstract = "A scheme for establishing boundary conditions in molecular-dynamics simulations that prevent pressure wave reflection out of the simulation volume is formulated. The algorithm is easily implemented for a one-dimensional geometry. Its efficiency is tested for compressive waves in Cu.",

author = "Carsten Sch{\"a}fer and Urbassek, {Herbert M.} and Zhigilei, {Leonid V.} and Garrison, {Barbara J.}",

year = "2002",

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language = "English (US)",

volume = "24",

pages = "421--429",

journal = "Computational Materials Science",

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T1 - Pressure-transmitting boundary conditions for molecular-dynamics simulations

AU - Schäfer, Carsten

AU - Urbassek, Herbert M.

AU - Zhigilei, Leonid V.

AU - Garrison, Barbara J.

PY - 2002/7

Y1 - 2002/7

N2 - A scheme for establishing boundary conditions in molecular-dynamics simulations that prevent pressure wave reflection out of the simulation volume is formulated. The algorithm is easily implemented for a one-dimensional geometry. Its efficiency is tested for compressive waves in Cu.

AB - A scheme for establishing boundary conditions in molecular-dynamics simulations that prevent pressure wave reflection out of the simulation volume is formulated. The algorithm is easily implemented for a one-dimensional geometry. Its efficiency is tested for compressive waves in Cu.

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U2 - 10.1016/S0927-0256(01)00263-4

DO - 10.1016/S0927-0256(01)00263-4

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AN - SCOPUS:0036643592

SN - 0927-0256

VL - 24

SP - 421

EP - 429

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

Pressure-transmitting boundary conditions for molecular-dynamics simulations

Abstract

All Science Journal Classification (ASJC) codes

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