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Title: First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature

Abstract

First-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young’s modulus E of nickel silicides (i.e., β-Ni{sub 3}Si, δ-Ni{sub 2}Si, θ-Ni{sub 2}Si, ε-NiSi, and θ-Ni{sub 2}Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni{sub 2}Si and θ-Ni{sub 2}Si, when the stress is applied, while that for β-Ni{sub 3}Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni{sub 3}Si > δ-Ni{sub 2}Si > θ-Ni{sub 2}Si > ε-NiSi > θ-Ni{sub 2}Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ε-NiSi > β-Ni{sub 3}Si > δ-Ni{sub 2}Si > θ-Ni{sub 2}Si > θ-Ni{sub 2}Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C{sub p}more » of nickel silicides are proportional to T{sup 3} at low temperature, subsequently, αV and C{sub p} show modest linear change at high temperature, whereas C{sub v} obeys the Dulong-Petit limit. In addition, β-Ni{sub 3}Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel–silicon alloys.« less

Authors:
; ; ;  [1]
  1. North University of China, School of Materials Science and Engineering (China)
Publication Date:
OSTI Identifier:
22771110
Resource Type:
Journal Article
Journal Name:
Physics of the Solid State
Additional Journal Information:
Journal Volume: 60; Journal Issue: 5; Other Information: Copyright (c) 2018 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7834
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; COMPUTERIZED SIMULATION; DEBYE TEMPERATURE; DEFORMATION; ELASTICITY; FLEXIBILITY; HARMONICS; HEAT; LATTICE PARAMETERS; NICKEL SILICIDES; SILICON ALLOYS; SPECIFIC HEAT; STRESSES; TEMPERATURE DEPENDENCE; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES; YOUNG MODULUS

Citation Formats

Wen, Zhiqin, Zhao, Yuhong, Hou, Hua, and Chen, Liwen. First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature. United States: N. p., 2018. Web. doi:10.1134/S1063783418050360.
Wen, Zhiqin, Zhao, Yuhong, Hou, Hua, & Chen, Liwen. First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature. United States. doi:10.1134/S1063783418050360.
Wen, Zhiqin, Zhao, Yuhong, Hou, Hua, and Chen, Liwen. Tue . "First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature". United States. doi:10.1134/S1063783418050360.
@article{osti_22771110,
title = {First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature},
author = {Wen, Zhiqin and Zhao, Yuhong and Hou, Hua and Chen, Liwen},
abstractNote = {First-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young’s modulus E of nickel silicides (i.e., β-Ni{sub 3}Si, δ-Ni{sub 2}Si, θ-Ni{sub 2}Si, ε-NiSi, and θ-Ni{sub 2}Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni{sub 2}Si and θ-Ni{sub 2}Si, when the stress is applied, while that for β-Ni{sub 3}Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni{sub 3}Si > δ-Ni{sub 2}Si > θ-Ni{sub 2}Si > ε-NiSi > θ-Ni{sub 2}Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ε-NiSi > β-Ni{sub 3}Si > δ-Ni{sub 2}Si > θ-Ni{sub 2}Si > θ-Ni{sub 2}Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C{sub p} of nickel silicides are proportional to T{sup 3} at low temperature, subsequently, αV and C{sub p} show modest linear change at high temperature, whereas C{sub v} obeys the Dulong-Petit limit. In addition, β-Ni{sub 3}Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel–silicon alloys.},
doi = {10.1134/S1063783418050360},
journal = {Physics of the Solid State},
issn = {1063-7834},
number = 5,
volume = 60,
place = {United States},
year = {2018},
month = {5}
}