An interatomic potential for simulation of defects and phase change of zirconium
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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