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A new interatomic pair potential for the modeling of crystalline Li2SiO3.

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Title: A new interatomic pair potential for the modeling of crystalline Li2SiO3.
Authors: Ma, Sheng-Gui1, Shen, Yan-Hong1,2, Kong, Xiang-Gang1, Gao, Tao1,3 gaotao@scu.edu.cn, Chen, Xiao-Jun4, Xiao, Cheng-Jian4, Lu, Tie-Cheng3
Source: Materials & Design. Mar2017, Vol. 118, p218-225. 8p.
Subjects: Interatomic angles, Lithium compounds, Chemical potential, Elastic constants, Mechanical behavior of materials
Abstract: We have developed an effective interatomic pair potential for crystalline Li 2 SiO 3 . The potential parameters are fitted by the optimized lattice parameters and calculated elastic constants. Based on constructed potential, the physical properties including mechanical properties, phonon dispersion curves, thermodynamic properties such as enthalpy, heat capacity and entropy are obtained by molecular statics (MS) simulation. The simulated results using the constructed potential compare well with the density functional theory (DFT) calculations and the experimental data. It indicates that the pair potentials we constructed in this paper are effective to model the structural, mechanical and thermodynamic properties of crystalline Li 2 SiO 3 . [ABSTRACT FROM AUTHOR]
Copyright of Materials & Design 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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DbLabel: Engineering Source
An: 121134208
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: A new interatomic pair potential for the modeling of crystalline Li2SiO3.
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  Data: <searchLink fieldCode="JN" term="%22Materials+%26+Design%22">Materials & Design</searchLink>. Mar2017, Vol. 118, p218-225. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Lithium+compounds%22">Lithium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+potential%22">Chemical potential</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+constants%22">Elastic constants</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: We have developed an effective interatomic pair potential for crystalline Li 2 SiO 3 . The potential parameters are fitted by the optimized lattice parameters and calculated elastic constants. Based on constructed potential, the physical properties including mechanical properties, phonon dispersion curves, thermodynamic properties such as enthalpy, heat capacity and entropy are obtained by molecular statics (MS) simulation. The simulated results using the constructed potential compare well with the density functional theory (DFT) calculations and the experimental data. It indicates that the pair potentials we constructed in this paper are effective to model the structural, mechanical and thermodynamic properties of crystalline Li 2 SiO 3 . [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials & Design 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.matdes.2017.01.043
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      – Code: eng
        Text: English
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        StartPage: 218
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        Type: general
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      – SubjectFull: Chemical potential
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      – SubjectFull: Elastic constants
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      – SubjectFull: Mechanical behavior of materials
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              Text: Mar2017
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