TY - JOUR
T1 - An embedded atom method potential for the h.c.p. metal Zr
AU - Goldstein, Alexandra S.
AU - Jónsson, Hannes
N1 - Funding Information: ACKNOWLEDGMENTS The authors would like to thank Bruce Berne for helpful insights on the functional forms. This work was supported by the National Science Foundation, project CHE-92 17774. ASG acknowledges the Pacific Northwest LaboratoriesE3attelle through which this research was supported by the Northwest College and University Association for Science (Washington State University) under Grant DE-FG06-89ER-75522 or DE-FG06-92RL-1245 I with the US Department of Energy.
PY - 1995/6
Y1 - 1995/6
N2 - The embedded atom method is extended to the h.c.p. metal Zr. The non-ideal c: A ratio and the elastic responses, including contributions from internal degrees of freedom, are incorporated in the fitting procedure; Simple functional forms are assumed for the pair interaction, atomic electron density and embedding function. The functions are parametrized by fitting to experimental data: Cohesive energy, equilibrium lattice constants, single crystal elastic constants and vacancy formation energy. An equation of state of the form proposed by Rose, Smith, Guinea and Ferrante is used to reproduce the pressure dependence of the cohesive energy, taking into account the anisotropic elastic response of the crystal. Dimer data and a high energy sputtering potential are also reproduced to extend the range of validity of the potential into regions of very high and low electron density. Good agreement is obtained between the experimental and calculated properties. The potential is applied to the calculation of stacking fault and self-interstitial formation energies.
AB - The embedded atom method is extended to the h.c.p. metal Zr. The non-ideal c: A ratio and the elastic responses, including contributions from internal degrees of freedom, are incorporated in the fitting procedure; Simple functional forms are assumed for the pair interaction, atomic electron density and embedding function. The functions are parametrized by fitting to experimental data: Cohesive energy, equilibrium lattice constants, single crystal elastic constants and vacancy formation energy. An equation of state of the form proposed by Rose, Smith, Guinea and Ferrante is used to reproduce the pressure dependence of the cohesive energy, taking into account the anisotropic elastic response of the crystal. Dimer data and a high energy sputtering potential are also reproduced to extend the range of validity of the potential into regions of very high and low electron density. Good agreement is obtained between the experimental and calculated properties. The potential is applied to the calculation of stacking fault and self-interstitial formation energies.
UR - https://www.scopus.com/pages/publications/0000161274
U2 - 10.1080/01418639508241894
DO - 10.1080/01418639508241894
M3 - Article
SN - 1364-2812
VL - 71
SP - 1041
EP - 1056
JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
IS - 6
ER -