Interatomic potentials and atomistic calculations of some metal hydride systems

Homogeneous hydride formation path in α-Zr: Molecular dynamics simulations with the charge-optimized many-body potential

“…The detailed formalism and parametrization of the COMB Zr-H potential can be found in Liang et al [23] and Noordhoek et al [21], respectively. We note that among the several potentials proposed in the literature for the Zr-H systems [24,25], the COMB potential is currently the only one that can describe hydride phases.…”

Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

“…Using the concepts of a universal binding curve described by Rose et al [43] and also employed by Liu et al [44], we used the following form of the Zr-H and H-H interaction potentials:…”

A generalized method for the inversion of cohesive energy curves from isotropic and anisotropic lattice expansions

“…Using the relationships given by Eqn (2) and Eqn (3), we can rewrite the cohesive energy per α i atom as…”

“…Setting L O h = 2 Å and calculating the cohesive energy in the range a d = [ 2 + 2 √ 2, 12 + 2 √ 2 ] Å, the inversion process produces inter-octahedral potentials for interatomic separation distances r i j = [ 2,12 ] Å, assuming the conditions given in Eqn (19) are met. Setting L O h = 2 Å and calculating the cohesive energy in the range a d = [ 2 + 2 √ 2, 12 + 2 √ 2 ] Å, the inversion process produces inter-octahedral potentials for interatomic separation distances r i j = [ 2,12 ] Å, assuming the conditions given in Eqn (19) are met.…”