TY - JOUR
T1 - Structure and energetics of Ni from ab initio molecular dynamics calculations
AU - Zhang, H.
AU - Shang, S. L.
AU - Wang, W. Y.
AU - Wang, Y.
AU - Hui, X. D.
AU - Chen, L. Q.
AU - Liu, Z. K.
N1 - Funding Information:
This work was funded by the National Science Foundation (NSF) through Grants No. DMR-1006557 . First-principles calculations were carried out partially on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the U. S. DOE under Contract No. DE-AC02-05CH11231.
PY - 2014/6/15
Y1 - 2014/6/15
N2 - The structural and kinetic properties of Ni have been investigated between 300 and 2700 K using ab initio molecular dynamics within the framework of density-functional theory. Equations of state (EOS) are derived from the constant NVT ensembles with N being the number of atoms, V the volume, and T the temperature. From EOS fitting, the equilibrium volumes of Ni are predicted as a function of temperature, which are in good agreement with available experimental data. It is found that the solid-liquid phase transformation can be evaluated by the internal energy change and validated by the appearance of short-range ordering according to structural analysis. Additionally, the diffusion coefficient and shear viscosity are also predicted, in favorable accord with experimental data.
AB - The structural and kinetic properties of Ni have been investigated between 300 and 2700 K using ab initio molecular dynamics within the framework of density-functional theory. Equations of state (EOS) are derived from the constant NVT ensembles with N being the number of atoms, V the volume, and T the temperature. From EOS fitting, the equilibrium volumes of Ni are predicted as a function of temperature, which are in good agreement with available experimental data. It is found that the solid-liquid phase transformation can be evaluated by the internal energy change and validated by the appearance of short-range ordering according to structural analysis. Additionally, the diffusion coefficient and shear viscosity are also predicted, in favorable accord with experimental data.
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U2 - 10.1016/j.commatsci.2014.03.031
DO - 10.1016/j.commatsci.2014.03.031
M3 - Article
AN - SCOPUS:84900523170
VL - 89
SP - 242
EP - 246
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -