Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential
| Autor: | Yong-Jai Kwon, Won-Seok Ko, Dong-Hyun Kim, Min Hyung Lee |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
lcsh:TN1-997
Materials science phase transformation chemistry.chemical_element Thermodynamics Interatomic potential 02 engineering and technology 01 natural sciences modified embedded-atom method Molecular dynamics Phase (matter) 0103 physical sciences Atom Physics::Atomic and Molecular Clusters General Materials Science Diffusion (business) 010306 general physics lcsh:Mining engineering. Metallurgy Basis (linear algebra) diffusion Metals and Alloys 021001 nanoscience & nanotechnology molecular dynamics simulation chemistry tin alloy Density functional theory 0210 nano-technology Tin |
| Zdroj: | Metals Volume 8 Issue 11 Metals, Vol 8, Iss 11, p 900 (2018) |
| ISSN: | 2075-4701 |
| DOI: | 10.3390/met8110900 |
| Popis: | 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 &beta 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 &alpha and &beta phases and diffusion phenomena of pure tin. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|