Liquid/vapor surface tension of metals: embedded atom method with charge gradient corrections

Edmund B. Webb; Gary S. Grest

doi:10.1103/PhysRevLett.86.2066

Liquid/vapor surface tension of metals: embedded atom method with charge gradient corrections

Edmund B. Webb
, Gary S. Grest

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

49 Scopus citations

Abstract

In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.

Original language	English
Pages (from-to)	2066-2069
Number of pages	4
Journal	Physical Review Letters
Volume	86
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevLett.86.2066
State	Published - Mar 5 2001
Externally published	Yes

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title = "Liquid/vapor surface tension of metals: embedded atom method with charge gradient corrections",

abstract = "In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.",

author = "Webb, \{Edmund B.\} and Grest, \{Gary S.\}",

year = "2001",

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doi = "10.1103/PhysRevLett.86.2066",

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volume = "86",

pages = "2066--2069",

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AU - Grest, Gary S.

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N2 - In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.

AB - In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.

UR - https://www.scopus.com/pages/publications/4243845359

U2 - 10.1103/PhysRevLett.86.2066

DO - 10.1103/PhysRevLett.86.2066

M3 - Article

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JO - Physical Review Letters

JF - Physical Review Letters

IS - 10

ER -

Liquid/vapor surface tension of metals: embedded atom method with charge gradient corrections

Abstract

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