A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3

Bao, Weizong; Liu, Dan; Duan, Yonghua

doi:10.1016/j.ceramint.2018.05.002

Cited by 91 publications

(15 citation statements)

References 58 publications

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“…The B[100]/B [1] values of Zr 2 lnC and Zr 2 lnN are 1.03 and 1.04, respectively. It can be seen that Ti 2 lnN has the largest anisotropy, which can be clearly perceived in combination with the 2D diagram, showing that the compression ratio along the c-axis is smaller than the a-axis and b-axis compression [39,40].…”

Section: Anisotropy In Elastic Modulimentioning

confidence: 81%

Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation

Duan

Peng

et al. 2022

Metals

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First-principles calculations were used to estimate the anisotropic elastic and thermal properties of Ti2lnX (X = C, N) and Zr2lnX (X = C, N) M2AX phases. The crystals’ elastic properties were computed using the Voigt-Reuss-Hill approximation. Firstly, the material’s elastic anisotropy was explored, and its mechanical stability was assessed. According to the findings, Ti2lnC, Ti2lnN, Zr2lnC, and Zr2lnN are all brittle materials. Secondly, the elasticity of Ti2lnX (X = C, N) and Zr2lnX (X = C, N) M2AX phase are anisotropic, and the elasticity of Ti2lnX (X = C, N) and Zr2lnX (X = C, N) systems are different; the order of anisotropy is Ti2lnN > Ti2lnC, Zr2lnN > Zr2lnC. Finally, the elastic constants and moduli were used to determine the Debye temperature and sound velocity. Ti2lnC has the maximum Debye temperature and sound velocity, and Zr2lnN had the lowest Debye temperature and sound velocity. At the same time, Ti2lnC had the highest thermal conductivity.

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Section: Anisotropy In Elastic Modulimentioning

confidence: 81%

Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation

Duan

Peng

et al. 2022

Metals

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“…Moreover, the higher the Debye temperature of the material is, the greater its thermal conductivity turns out to be, as shown in Ref. [ 32 ], which is something that we shall address below in more detail.…”

Section: Resultsmentioning

confidence: 85%

Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4

Hamdaoui

Kria

Lakaal

et al. 2022

IJMS

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The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K−1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.

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“…Additionally, NbPb 2 and Nb 2 Pb exhibited Poisson's ratios below 0.3 and the lowest Pugh's modulus ratio, indicating the tendency of bonding deviation from metallic bonds in their structures. 54,55 As can be found in Fig. S2 (ESI †), the displayed differences of the distribution of ELF may imply that the metallic-covalent mixed bonding occurs in NbPb 2 and Nb 2 Pb.…”

Section: Resultsmentioning

confidence: 87%

Scanning the latent phases and superconductivity in the Nb–Pb system at high pressure

Qin

Song

Chen

et al. 2023

Phys. Chem. Chem. Phys.

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A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3

Cited by 91 publications

References 58 publications

Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation

Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation

Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4

Scanning the latent phases and superconductivity in the Nb–Pb system at high pressure

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