A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

In this work, we develop a new many-body potential for alpha-hafnium（α-Hf） based on the second moment approximation of tight-binding（TB-SMA） theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function. All the parameters of the...

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Bibliographic Details
Published inScience China. Physics, mechanics & astronomy Vol. 56; no. 11; pp. 2071 - 2080
Main Authors Lin, DeYe, Wang, Yi, Shang, ShunLi, Lu, ZhaoPing, Liu, ZiKui, Hui, XiDong
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2013
Springer Nature B.V
Subjects
Approximation
Astronomy
Binding
Classical and Continuum Physics
Constants
Density
Elastic properties
Equations of state
Free energy
Hafnium
HCP metals
Heat of formation
Lattice parameters
Lattice vacancies
Mathematical analysis
Mathematical models
Melting point
Melting points
Molecular dynamics
Observations and Techniques
Physics
Physics and Astronomy
Point defects
Step functions
Surface energy
Thermal expansion
二阶矩
多体
实验数据
模型理论
空位形成能
结合方案
结构稳定性
铪
many-body potentials
second moment approximation of the tight-binding scheme
lattice defects
molecular dynamics simulation
hafnium
Online AccessGet full text
ISSN1674-7348
1869-1927
DOI10.1007/s11433-013-5219-x

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Summary:In this work, we develop a new many-body potential for alpha-hafnium（α-Hf） based on the second moment approximation of tight-binding（TB-SMA） theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function. All the parameters of the new potential have been systematically evaluated by fitting to ground-state properties including cohesive energy, lattice constants, elastic constants, vacancy formation energy, structure stability and equation of state. By using the present model, the melting point, melt heat, thermal expansion coefficient, point defects, and low-index surface energies of α-Hf were calculated through molecular dynamics simulations. Comparing with experiment observations from others, it is shown that these properties can be reproduced reasonably by the present model, some results being more consistent to the experimental data than those by previous suggested models. This indicates that this work is sutiable in TB-SMA potential for hexagonal close packed metals.
Bibliography:11-5000/N
many-body potentials; second moment approximation of the tight-binding scheme; molecular dynamics simulation; lattice defects; hafnium
In this work, we develop a new many-body potential for alpha-hafnium（α-Hf） based on the second moment approximation of tight-binding（TB-SMA） theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function. All the parameters of the new potential have been systematically evaluated by fitting to ground-state properties including cohesive energy, lattice constants, elastic constants, vacancy formation energy, structure stability and equation of state. By using the present model, the melting point, melt heat, thermal expansion coefficient, point defects, and low-index surface energies of α-Hf were calculated through molecular dynamics simulations. Comparing with experiment observations from others, it is shown that these properties can be reproduced reasonably by the present model, some results being more consistent to the experimental data than those by previous suggested models. This indicates that this work is sutiable in TB-SMA potential for hexagonal close packed metals.
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ISSN:1674-7348
1869-1927
DOI:10.1007/s11433-013-5219-x