Reactive potentials for advanced atomistic simulations

Tao Liang; Yun Kyung Shin; Yu Ting Cheng; Dundar E. Yilmaz; Karthik Guda Vishnu; Osvalds Verners; Chenyu Zou; Simon R. Phillpot; Susan B. Sinnott; Adri C.T. Van Duin

doi:10.1146/annurev-matsci-071312-121610

Reactive potentials for advanced atomistic simulations

Tao Liang, Yun Kyung Shin, Yu Ting Cheng, Dundar E. Yilmaz, Karthik Guda Vishnu, Osvalds Verners, Chenyu Zou, Simon R. Phillpot, Susan B. Sinnott, Adri C.T. Van Duin

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

185 Scopus citations

Abstract

This article reviews recent advances in the development of reactive empirical force fields or potentials. In particular, we compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials. Several applications of these approaches in atomistic simulations that involve metal-based heterogeneous systems are also discussed. ©

Original language	English (US)
Pages (from-to)	109-129
Number of pages	21
Journal	Annual Review of Materials Research
Volume	43
DOIs	https://doi.org/10.1146/annurev-matsci-071312-121610
State	Published - Jul 2013

All Science Journal Classification (ASJC) codes

General Materials Science

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10.1146/annurev-matsci-071312-121610

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title = "Reactive potentials for advanced atomistic simulations",

abstract = "This article reviews recent advances in the development of reactive empirical force fields or potentials. In particular, we compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials. Several applications of these approaches in atomistic simulations that involve metal-based heterogeneous systems are also discussed. {\textcopyright}",

author = "Tao Liang and Shin, {Yun Kyung} and Cheng, {Yu Ting} and Yilmaz, {Dundar E.} and Vishnu, {Karthik Guda} and Osvalds Verners and Chenyu Zou and Phillpot, {Simon R.} and Sinnott, {Susan B.} and {Van Duin}, {Adri C.T.}",

year = "2013",

month = jul,

doi = "10.1146/annurev-matsci-071312-121610",

language = "English (US)",

volume = "43",

pages = "109--129",

journal = "Annual Review of Materials Research",

issn = "1531-7331",

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T1 - Reactive potentials for advanced atomistic simulations

AU - Liang, Tao

AU - Shin, Yun Kyung

AU - Cheng, Yu Ting

AU - Yilmaz, Dundar E.

AU - Vishnu, Karthik Guda

AU - Verners, Osvalds

AU - Zou, Chenyu

AU - Phillpot, Simon R.

AU - Sinnott, Susan B.

AU - Van Duin, Adri C.T.

PY - 2013/7

Y1 - 2013/7

N2 - This article reviews recent advances in the development of reactive empirical force fields or potentials. In particular, we compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials. Several applications of these approaches in atomistic simulations that involve metal-based heterogeneous systems are also discussed. ©

AB - This article reviews recent advances in the development of reactive empirical force fields or potentials. In particular, we compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials. Several applications of these approaches in atomistic simulations that involve metal-based heterogeneous systems are also discussed. ©

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U2 - 10.1146/annurev-matsci-071312-121610

DO - 10.1146/annurev-matsci-071312-121610

M3 - Review article

AN - SCOPUS:84880216933

SN - 1531-7331

VL - 43

SP - 109

EP - 129

JO - Annual Review of Materials Research

JF - Annual Review of Materials Research

ER -

Reactive potentials for advanced atomistic simulations

Abstract

All Science Journal Classification (ASJC) codes

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