Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential

A new interatomic potential for the pure tin (Sn) system is developed on the basis of the second-nearest-neighbor modified embedded-atom-method formalism. The potential parameters were optimized based on the force-matching method utilizing the density functional theory (DFT) database of energies and...

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Bibliographic Details
Published inMetals (Basel ) Vol. 8; no. 11; p. 900
Main Authors Ko, Won-Seok, Kim, Dong-Hyun, Kwon, Yong-Jai, Lee, Min
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.11.2018
Subjects
Accuracy
Allotropic transformation
Alloys
Beta phase
Density functional theory
diffusion
Embedded atom method
Energy
Free energy
Mathematical analysis
modified embedded-atom method
Molecular dynamics
molecular dynamics simulation
Optimization
Parameter modification
phase transformation
Phase transitions
Physical properties
Simulation
Tin
tin alloy
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Summary:A new interatomic potential for the pure tin (Sn) system is developed on the basis of the second-nearest-neighbor modified embedded-atom-method formalism. The potential parameters were optimized based on the force-matching method utilizing the density functional theory (DFT) database of energies and forces of atomic configurations under various conditions. The developed potential significantly improves the reproducibility of many fundamental physical properties compared to previously reported modified embedded-atom method (MEAM) potentials, especially properties of the β phase that is stable at the ambient condition. Subsequent free energy calculations based on the quasiharmonic approximation and molecular-dynamics simulations verify that the developed potential can be successfully applied to study the allotropic phase transformation between α and β phases and diffusion phenomena of pure tin.
ISSN:2075-4701
2075-4701
DOI:10.3390/met8110900