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Article: MEAM interatomic potential for thermodynamic and mechanical properties of lithium allotropes

TitleMEAM interatomic potential for thermodynamic and mechanical properties of lithium allotropes
Authors
KeywordsDislocation
Interatomic potential
Lithium
Mechanical properties
Phase transformation
Thermodynamic properties
Issue Date2022
Citation
Computational Materials Science, 2022, v. 214, article no. 111706 How to Cite?
AbstractLi has relatively simple electronic structure but exhibits complex allotropic phase transitions. Atomistic modeling is important to reveal thermodynamic and mechanical properties at grain and interface scales in multi-phase Li. However, extant interatomic potentials have limited accuracy in reproducing properties in the FCC, BCC and HCP phases of Li. Here, we develop a new interatomic potential for multi-phase Li using the classical MEAM approach. The new potential is fit to key properties of all three phases based on both extant and new DFT calculations. An extensive range of simulations are performed to validate the new potential. Good accuracy and transferability are demonstrated in all three phases and over a wide range of temperatures. The current potential is thus suitable for modeling both thermodynamic and mechanical behavior of Li and can be applied generally in a wide range of applications.
Persistent Identifierhttp://hdl.handle.net/10722/319034
ISSN
2023 Impact Factor: 3.1
2023 SCImago Journal Rankings: 0.741
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorQin, Zheng-
dc.contributor.authorWang, Rui-
dc.contributor.authorLi, Songwei-
dc.contributor.authorWen, Tongqi-
dc.contributor.authorYin, Binglun-
dc.contributor.authorWu, Zhaoxuan-
dc.date.accessioned2022-10-11T12:25:07Z-
dc.date.available2022-10-11T12:25:07Z-
dc.date.issued2022-
dc.identifier.citationComputational Materials Science, 2022, v. 214, article no. 111706-
dc.identifier.issn0927-0256-
dc.identifier.urihttp://hdl.handle.net/10722/319034-
dc.description.abstractLi has relatively simple electronic structure but exhibits complex allotropic phase transitions. Atomistic modeling is important to reveal thermodynamic and mechanical properties at grain and interface scales in multi-phase Li. However, extant interatomic potentials have limited accuracy in reproducing properties in the FCC, BCC and HCP phases of Li. Here, we develop a new interatomic potential for multi-phase Li using the classical MEAM approach. The new potential is fit to key properties of all three phases based on both extant and new DFT calculations. An extensive range of simulations are performed to validate the new potential. Good accuracy and transferability are demonstrated in all three phases and over a wide range of temperatures. The current potential is thus suitable for modeling both thermodynamic and mechanical behavior of Li and can be applied generally in a wide range of applications.-
dc.languageeng-
dc.relation.ispartofComputational Materials Science-
dc.subjectDislocation-
dc.subjectInteratomic potential-
dc.subjectLithium-
dc.subjectMechanical properties-
dc.subjectPhase transformation-
dc.subjectThermodynamic properties-
dc.titleMEAM interatomic potential for thermodynamic and mechanical properties of lithium allotropes-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.commatsci.2022.111706-
dc.identifier.scopuseid_2-s2.0-85135952708-
dc.identifier.hkuros338988-
dc.identifier.volume214-
dc.identifier.spagearticle no. 111706-
dc.identifier.epagearticle no. 111706-
dc.identifier.isiWOS:001129663700001-

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