The mechanical properties of high entropy (-like) alloy Wx(TaTiVCr)1-x via first-principles calculations

Yao, Xiaojing; Shi, Xuefeng; Wang, Yaping; Gan, Guo‐Yong; Tang, Bi‐Yu

doi:10.1016/j.fusengdes.2018.08.008

Cited by 31 publications

(13 citation statements)

References 48 publications

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“…The enthalpies of formation obtained for some of the bcc structures in ref. 97 are even lower than those of C14 and C15 Laves phases predicted by the present DFT calculations.…”

Section: Discussion Related To Other Workcontrasting

confidence: 68%

“…In ref. 97 the enthalpy of formation has been calculated for several W derivative alloys of the Cr-Ta-Ti-V-W system, namely W x (CrTaTiV) 1Àx (for x = 30%, 37%, 44%, 52%, 59%, 67%), using the SQS method. In order to cross-check the results from ref.…”

Section: Discussion Related To Other Workmentioning

confidence: 99%

“…In order to cross-check the results from ref. 97 we have decided to perform Monte Carlo simulations using 10 Â 10 Â 10 bcc simulation cells for the same derivatives using our cluster expansion model. We performed also DFT calculations for 3 Â 3 Â 3 SQS structures containing 54 atoms as in ref.…”

Section: Discussion Related To Other Workmentioning

confidence: 99%

“…We performed also DFT calculations for 3 Â 3 Â 3 SQS structures containing 54 atoms as in ref. 97. The temperature dependence of the formation enthalpies obtained from MC simulations is shown in Fig.…”

Section: Discussion Related To Other Workmentioning

confidence: 99%

“…The comparison of formation energies of disordered structures from MC simulations at 3000 K and those from DFT calculations for SQS structures computed in this work and in ref. 97 is presented in Table 3. The values published in ref.…”

Section: Discussion Related To Other Workmentioning

confidence: 99%

See 4 more Smart Citations

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Sobieraj

Wróbel

Rygier

et al. 2020

Phys. Chem. Chem. Phys.

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“…The enthalpies of formation obtained for some of the bcc structures in ref. 97 are even lower than those of C14 and C15 Laves phases predicted by the present DFT calculations.…”

Section: Discussion Related To Other Workcontrasting

confidence: 68%

Section: Discussion Related To Other Workmentioning

confidence: 99%

Section: Discussion Related To Other Workmentioning

confidence: 99%

Section: Discussion Related To Other Workmentioning

confidence: 99%

Section: Discussion Related To Other Workmentioning

confidence: 99%

See 3 more Smart Citations

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Sobieraj

Wróbel

Rygier

et al. 2020

Phys. Chem. Chem. Phys.

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Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Yao

Jiang

et al. 2019

Physica Status Solidi (b)

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Based on quasi‐harmonic Debye–Grüneisen model and thermal equation of state, thermodynamic properties of high‐entropy(‐like) alloy Wx(TaTiVCr)1−x (x = 0.30–0.67) phases have been studied by first principles density functional theory calculations combined with special quasi‐random structure (SQS) model, and the influence of W content is predominantly emphasized. Present investigations show that bulk modulus B of Wx(TaTiVCr)1−x declines with increasing temperature, and the softening tendency is similar for various W content, although the strength of Wx(TaTiVCr)1−x demonstrates overall lowering with simultaneous alloying of Ta, Ti, V, and Cr. The thermal expansion coefficient of Wx(TaTiVCr)1−x rises nonlinearly with increasing temperature, and the increase rate is lowered with more W content. The temperature dependence of heat capacity at constant volume CV and constant pressure CP of Wx(TaTiVCr)1−x also exhibits analog behavior at various W content. Thermodynamic entropy of Wx(TaTiVCr)1−x increases dramatically with temperature, and the contribution from electronic entropy, configuration, and vibrational entropy is discussed in detail. In addition, the Debye‐temperature and Grüneisen parameter are also analyzed. The present results are very valuable for optimizing the composition and comprehensive properties of W‐containing high‐entropy(‐like) alloys.

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The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

Gao

Zhang

et al. 2022

Physica Status Solidi (b)

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The structural, electronic, lattice dynamic, thermodynamic, and mechanical properties of disodium dimolybdate (Na2Mo2O7) are studied using first‐principles. First, for the crystal structure, the calculated structural parameters have a standard deviation of less than 1.7% compared with the experimental results. Then, the calculated electronic energy band and density of states reveal that Na2Mo2O7 is an insulator and its bandgap is about 2.87 eV. In addition, the linear response method is used to study the lattice dynamics, and the complete phonon dispersion curve, infrared spectra, Raman shift, Born effective charge, and longitudinal optical–transverse optical (LO–TO) splitting characteristic for Na2Mo2O7 are presented for the first time; its thermodynamic properties are worked out based on the phonon density of states (PDOS). Furthermore, the result of elastic anisotropy shows the title compound is a highly anisotropic material. The calculation results in this article are conducive to the development of Na2Mo2O7 and provide guidelines for further experimental research to a certain extent.

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The mechanical properties of high entropy (-like) alloy Wx(TaTiVCr)1-x via first-principles calculations

Cited by 31 publications

References 48 publications

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

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The mechanical properties of high entropy (-like) alloy Wx(TaTiVCr)1-x via first-principles calculations

Cited by 31 publications

References 48 publications

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

Thermodynamic Properties of Wx(TaTiVCr)1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na2Mo2O7 Crystal by First‐Principles

Contact Info

Product

Resources

About

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles