The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

Qi, Lei; Yu-chun, Jin; Zhao, Yuhong; Yang, Xiaomin; Zhao, Hui; Han, Peide

doi:10.1016/j.jallcom.2014.10.015

Cited by 94 publications

(29 citation statements)

References 38 publications

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“…The Birch‐Murnaghan equation of state (EOS) is derived based on the functional relationship between pressure and volume of crystal under different pressures, as shown below [ 17,30,31 ] :

P ((), V) = \frac{3 B_{0}}{2} ([], {(\frac{V_{0}}{V})}^{\frac{7}{3}} - {(\frac{V_{0}}{V})}^{\frac{5}{3}}) ({}, 1 + \frac{3}{4} ((), {B_{0}}^{'} - 4) ([], {(\frac{V_{0}}{V})}^{\frac{2}{3}} - 1))

where P is the pressure, V 0 is the volume of crystal at zero pressure, V is the volume of crystal under different pressures, B 0 is the bulk modulus, and B 0 ′ is the derivative of the bulk modulus with respect to pressure. The B 0 and B 0 ′ are usually derived from the following formula:

B_{0} = - V {(\frac{\partial P}{\partial V})}_{p = 0}, {B_{0}}^{'} = {(\frac{\partial B}{\partial P})}_{p = 0}

…”

Section: Model and Computational Detailsmentioning

confidence: 99%

Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study

Jiang

Zhong

Xiao

et al. 2020

Int J of Quantum Chemistry

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The structural, mechanical, electronic, and thermodynamic properties of pure W metal under different pressures have been investigated using the first-principles method. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that pure W metal is mechanically stable. Elastic properties such as the bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), Cauchy pressure (C 0 ), and anisotropy coefficients (A) are calculated by the Voigt-Reuss-Hill method. The results show that the pressure can improve the strength of pure tungsten and has little effect on the ductility. In addition, the total density of states as a function of pressure is analyzed. Thermodynamic properties such as the Debye temperature, phonon dispersion spectrum, free energy, entropy, enthalpy, and heat capacity are also discussed. K E Y W O R D S electronic properties, first principles, mechanical properties, structural properties, thermodynamic properties, pure W under pressure

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“…The Birch‐Murnaghan equation of state (EOS) is derived based on the functional relationship between pressure and volume of crystal under different pressures, as shown below [ 17,30,31 ] :

P ((), V) = \frac{3 B_{0}}{2} ([], {(\frac{V_{0}}{V})}^{\frac{7}{3}} - {(\frac{V_{0}}{V})}^{\frac{5}{3}}) ({}, 1 + \frac{3}{4} ((), {B_{0}}^{'} - 4) ([], {(\frac{V_{0}}{V})}^{\frac{2}{3}} - 1))

B_{0} = - V {(\frac{\partial P}{\partial V})}_{p = 0}, {B_{0}}^{'} = {(\frac{\partial B}{\partial P})}_{p = 0}

…”

Section: Model and Computational Detailsmentioning

confidence: 99%

Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study

Jiang

Zhong

Xiao

et al. 2020

Int J of Quantum Chemistry

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“…Different materials have different Debye temperatures. The larger the Θ D is, the stronger the covalent bonding is [17,18]. Therefore, it is necessary to study the Debye temperature of materials.…”

Section: Introductionmentioning

confidence: 99%

“…The total density of states (TDOS) of pure W and the W-TM (TM = Cr, Cu, Fe, Mn, Mo and Ni, respectively) alloys. The energy is with respect to the Fermi level.Besides, the metallicity of the W-TM alloys can be estimated by[17,63,64]:…”

mentioning

confidence: 99%

Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study

Jiang

Liu

et al. 2019

Metals

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The structural stability, electronic structures, mechanical properties and Debye temperature of W-TM (TM = Cr, Cu, Fe, Mn, Mo and Ni, respectively) alloys have been investigated by first principles method. The lattice constant, cell volume, formation energy and cohesive energy of W-TM alloys are calculated. W-TM alloys still maintain bcc lattice, and have no structural phase transformation. It is shown that W-Mo and W-Mn alloys have better alloying ability with strong interactions between W and Mo/Mn atoms. However, the alloying ability of W-Cu, W-Fe, W-Cr and W-Ni is poor, and there is a weak chemical interaction between W and Cu/Cr/Fe/Ni atoms. Using the optimized lattice, the elastic constants are calculated, and the elastic moduli and other mechanical parameters are derived. Results show that the mechanical strength of W-TM alloys is lower than that of pure W, especially W-Cu and W-Ni alloys. However, the B/G ratio and Poisson’s ratio of W-TM alloys are higher than that of pure W, indicating that TM alloying can significantly improve the ductility of pure W. The metallicity of pure W can be enhanced by doping Fe or Mn, while doping Cr, Cu, Mo and Ni reduces the metallicity of pure W, of which W-Cu alloy has worst metallicity.

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“…The critical value is considered about 1.75. [30][31][32] As shown in Fig. 8a, the value of K/G at ve isotherms is much higher than 1.75, which means that the PEEK lm is of ductile essence.…”

Section: Resultsmentioning

confidence: 99%

In situ determination of mechanical properties for poly(ether ether ketone) film under extreme conditions

et al. 2017

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The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

Cited by 94 publications

References 38 publications

Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study

Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study

Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study

In situ determination of mechanical properties for poly(ether ether ketone) film under extreme conditions

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