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Phase behavior and kinetics of a new bond-order potential for silicon

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Title: Phase behavior and kinetics of a new bond-order potential for silicon
Authors: Schelling, Patrick K.1 pschell@mail.ucf.edu
Source: Computational Materials Science. Dec2008, Vol. 44 Issue 2, p274-279. 6p.
Subjects: Silicon research, Phase transitions, Thermodynamics, Chemical kinetics, Molecular dynamics, Simulation methods & models, Thermodynamic potentials
Abstract: Abstract: We investigate the thermodynamics and kinetics of a new bond-order potential for silicon recently published by Kumagai et al. [T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mater. Sci. 39 (2007) 457]. This new potential is modified from the standard Tersoff potential. We find that the model performs extremely well in describing the crystalline, liquid, and amorphous phases. The phase transitions are also studied using the new bond-order potential. Comparison is made to previously-published results obtained using the Tersoff, Stillinger–Weber and environment-dependent interatomic potentials for silicon, and also experiment. The new bond-order potential is found to perform much better that the Tersoff and environment-dependent interatomic potentials, and at least as well as the Stillinger–Weber potential. In one respect, the new potential appears to be significantly superior to other empirical potentials. In particular, the structure of the liquid phase predicted using the new bond-order potential seems to be in better agreement with experiment. An amorphous phase is readily formed from the quenched melt. However, it is unclear whether the new potential provides a better description of amorphous silicon than other popular empirical potentials. [Copyright &y& Elsevier]
Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 35202918
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Phase behavior and kinetics of a new bond-order potential for silicon
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  Data: <searchLink fieldCode="AR" term="%22Schelling%2C+Patrick+K%2E%22">Schelling, Patrick K.</searchLink><relatesTo>1</relatesTo><i> pschell@mail.ucf.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Dec2008, Vol. 44 Issue 2, p274-279. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Silicon+research%22">Silicon research</searchLink><br /><searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+kinetics%22">Chemical kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamic+potentials%22">Thermodynamic potentials</searchLink>
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  Data: Abstract: We investigate the thermodynamics and kinetics of a new bond-order potential for silicon recently published by Kumagai et al. [T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mater. Sci. 39 (2007) 457]. This new potential is modified from the standard Tersoff potential. We find that the model performs extremely well in describing the crystalline, liquid, and amorphous phases. The phase transitions are also studied using the new bond-order potential. Comparison is made to previously-published results obtained using the Tersoff, Stillinger–Weber and environment-dependent interatomic potentials for silicon, and also experiment. The new bond-order potential is found to perform much better that the Tersoff and environment-dependent interatomic potentials, and at least as well as the Stillinger–Weber potential. In one respect, the new potential appears to be significantly superior to other empirical potentials. In particular, the structure of the liquid phase predicted using the new bond-order potential seems to be in better agreement with experiment. An amorphous phase is readily formed from the quenched melt. However, it is unclear whether the new potential provides a better description of amorphous silicon than other popular empirical potentials. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
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  Group: Ab
  Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.commatsci.2008.03.023
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      – Code: eng
        Text: English
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        StartPage: 274
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      – SubjectFull: Silicon research
        Type: general
      – SubjectFull: Phase transitions
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Chemical kinetics
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      – SubjectFull: Molecular dynamics
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      – SubjectFull: Simulation methods & models
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      – SubjectFull: Thermodynamic potentials
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              Text: Dec2008
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