Structure and energetics of Ni from ab initio molecular dynamics calculations

H. Zhang; S. L. Shang; W. Y. Wang; Y. Wang; X. D. Hui; L. Q. Chen; Z. K. Liu

doi:10.1016/j.commatsci.2014.03.031

Structure and energetics of Ni from ab initio molecular dynamics calculations

H. Zhang, S. L. Shang, W. Y. Wang, Y. Wang, X. D. Hui, L. Q. Chen, Z. K. Liu

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	242-246
Number of pages	5
Journal	Computational Materials Science
Volume	89
DOIs	https://doi.org/10.1016/j.commatsci.2014.03.031
State	Published - Jun 15 2014

All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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title = "Structure and energetics of Ni from ab initio molecular dynamics calculations",

abstract = "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.",

author = "H. Zhang and Shang, {S. L.} and Wang, {W. Y.} and Y. Wang and Hui, {X. D.} and Chen, {L. Q.} and Liu, {Z. K.}",

note = "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. ",

year = "2014",

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doi = "10.1016/j.commatsci.2014.03.031",

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journal = "Computational Materials Science",

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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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