A modified embedded-atom method interatomic potential for bismuth

Henan Zhou, Doyl Dickel, M. I. Baskes, Sungkwang Mun, Mohsen Asle Zaeem

2021Modelling and Simulation in Materials Science and Engineering28 citationsDOI

Abstract

Abstract A semi-empirical interatomic potential for the post-transition metal, bismuth, is developed based on the second nearest-neighbor modified embedded-atom method (MEAM). The potential reproduces a range of physical properties, such as the lattice constant, cohesive energy, elastic constants, vacancy formation energy, surface energy, and the melting point of pure bismuth. The calculations are done for the rhombohedral ground state of Bi. The results show good agreement with density functional theory and experimental data. The developed MEAM potential for bismuth is useful for material and mechanical behavior studies of the pure material at different conditions and sets the stage for the development of interatomic potentials for bismuth alloys or other bismuth compounds.

Topics & Concepts

BismuthMaterials scienceInteratomic potentialEmbedded atom modelVacancy defectAtom (system on chip)Melting pointLattice constantThermodynamicsCondensed matter physicsMolecular dynamicsComputational chemistryMetallurgyComposite materialPhysicsQuantum mechanicsChemistryDiffractionEmbedded systemComputer scienceMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesNuclear Materials and Properties