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Development Of Eam And Rf-Meam Interatomic Potential For Zirconium Diboride, Bikash Timalsina

MSU Graduate Theses

Embedded Atom Method (EAM) and Modified-EAM (MEAM) interatomic potentials were developed for zirconium diboride (ZrB₂). The EAM and “Reference Free” (RF) version of the Modified Embedded Atom Method (RFMEAM) potentials have been fitted by utilizing Density Functional Theory (DFT)-based datasets including lattice deformations and high-temperature ab-initio molecular dynamics (AIMD) simulation results. The occupancies of phonons for acoustic phonon modes from the density functional theory calculation shows that these modes of vibration, mostly due to heavier mass element (Zr), which occur below 8.711 THz, while a slight underestimation to that of DFT calculation predicted by EAM below 8.439 THz …