Journal
METALS
Volume 8, Issue 11, Pages -Publisher
MDPI
DOI: 10.3390/met8110900
Keywords
tin alloy; modified embedded-atom method; molecular dynamics simulation; phase transformation; diffusion
Funding
- KITECH research fund [UR180012]
- National Research Foundation of Korea (NRF) - Korea government (MSIP) [NRF-2017R1C1B5015038]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available