MEAM interatomic potential for thermodynamic and mechanical properties of lithium allotropes

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

3 Scopus Citations
View graph of relations


  • Zheng Qin
  • Tongqi Wen
  • Binglun Yin


Original languageEnglish
Article number111706
Journal / PublicationComputational Materials Science
Online published17 Aug 2022
Publication statusPublished - Nov 2022


Li 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.

Research Area(s)

  • Dislocation, Interatomic potential, Lithium, Mechanical properties, Phase transformation, Thermodynamic properties