An interatomic potential for simulation of defects and phase change of zirconium
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.01.049
Abstract: Abstract We introduce a long-range interaction analytical embedded atom method (namely la-EAM) interatomic potential, which has been developed by fitting the lattice constants, cohesive energy, mono-vacancy formation energy and elastic constants of α-Zirconium. We validate… read more here.
Keywords: interatomic potential; energy; potential simulation; zirconium ... See more keywords
Applying a new interatomic potential for the simulation of monoclinic and triclinic Li4SiO4
Sign Up to like & getrecommendations! Published in 2018 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2018.03.073
Abstract: Abstract An interatomic pair potential has been constructed for the simulation of α-Li4SiO4 (monoclinic phase) and γ-Li4SiO4 (triclinic phase). The potential parameters are fitted by the structure information and elastic constants. Applying this potential, the… read more here.
Keywords: new interatomic; applying new; potential simulation; simulation ... See more keywords