Insights into structural stability, electronic structure, and elastic and thermodynamic properties of A15-type Mo3X (X = Si, Ge, and Sn) compounds based on first-principles predictions

Yong, Wang; Wu, Ying; Wang, Xinyu; Duan, Yonghua; Peng, Mingjun

doi:10.1016/j.jpcs.2020.109925

Cited by 15 publications

(3 citation statements)

References 53 publications

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“…Here, we have presented a detailed investigation on the structural, elastic, electronic, vibrational, thermodynamic, vibrational, optic properties of RuAl and RhAl in B2 structure under pressure based on first-principles methods within the generalized gradient approximation. Very recently, the structural, elastic, electronic, vibrational, optic, and thermodynamic properties of materials have been studied successfully using first-principles methods [22][23][24][25][26]. The obtained results may provide theoretical insights in understanding the phase stability due to designing materials under extreme pressure to unravel their potentials for possible applications.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

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In this study, to see pressure effects on optical, thermodynamic, structural, elastic, electronic properties, charge density, and phonon frequencies of the XAl (X:Rh, Ru) compounds in B2 structure, the first-principles methods were used. The ground-state properties of these compounds were determined and compared with experimental and theoretical data. High Young’s and shear modulus showed these compounds to be hard materials. The investigated compounds have ductile property according to the Paugh criterion and Poisson’s ratio calculated from elastic constants. The electronic band structure showed that these compounds have a metallic nature. Dynamic stability using phonon distribution curves was determined under pressure. The bond properties between Rh-Al and Ru-Al atoms were evaluated in detail by Mulliken Atomic Populations and charge density analysis. Also, the optical properties are examined in detail. We think that this theoretical work contributes greatly to engineering applications due to the electronic, thermodynamic, and optical behavior of XAl (X: Rh, Ru) compounds.

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Section: Introductionmentioning

confidence: 99%

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

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“…[42][43][44] The strain-stress method and Voigt-Reuss-Hill (VRH) method were used to calculate the elastic constants and elastic moduli. [45,46] According to the Hill's bulk modulus B H and shear modulus G H , we calculated the elastic hardness (H V ), Poisson's ratio (v), and Young's modulus E. [47,48]…”

Section: Theoretical Methodsmentioning

confidence: 99%

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃

et al. 2022

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In recent years, transition metal silicides have become the potential high temperature materials. The ternary silicide has attracted the attention of scientists and researchers. But their inherent brittle behaviors hinder their wide applications. In this work, we use the first-principles method to design four vacancy defects and discuss the effects of vacancy defects on the structural stability, mechanical properties, electronic and thermodynamic properties of hexagonal Cr5BSi3 silicide. The data of lattice vibration and thermodynamic parameters indicate that the Cr5BSi3 with different atomic vacancies can possess the structural stabilities. The different atomic vacancies change the mechanical properties and induce the Cr5BSi3 to implement the brittle-to-ductile transition. The shear deformation resistance and volume deformation resistance of Cr5BSi3 are weakened by different vacancy defects. But the brittleness behavior is remarkably improved. The structural stability and brittle-to-ductile transition of Cr5BSi3 with different vacancies are explored by the electronic structures. Moreover, the thermal parameters indicate that the Cr5BSi3 with vacancies exhibit different thermodynamic properties with temperature rising.

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“…Elastic anisotropy is an interesting physical parameter for the generation of microcracks formation and lattice deformation, which is important for applications such as hard protective coatings [24][25][26]. The universal elastic anisotropy index [27] and orientation dependence of three-dimensional (3D) elastic moduli are used to describe the anisotropy of a crystal.…”

Section: Anisotropy In Elasticitymentioning

confidence: 99%

Anisotropy in elasticity, sound velocity, thermal conductivity, and thermodynamics properties of dodecaboride Zr_0.5Y_0.5B₁₂

Zhang

Wang

et al. 2021

Int J of Quantum Chemistry

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Solid solution of metal dodecaboride Zr 0.5 Y 0.5 B 12 is thermodynamically stable. The anisotropies of Zr 0.5 Y 0.5 B 12 in linear compressibility, Young's modulus, shear modulus, sound velocity, and minimum thermal conductivity are discussed. The linear compressibility shows slightly anisotropy, which arises from the atomic size mismatch between Zr and Y. Young's and shear modulus present significant anisotropy. The sound velocities show weak anisotropy in different planes, except the pure transverse mode v t in (010) plane, which shows isotropic. The minimum thermal conductivities in different planes are comparable and show very weak anisotropy. The effects of temperature and pressure on the thermal expansion coefficient, Debye temperature, and Grüneisen parameter are discussed based on the quasi-harmonic Debye model.

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Insights into structural stability, electronic structure, and elastic and thermodynamic properties of A15-type Mo3X (X = Si, Ge, and Sn) compounds based on first-principles predictions

Cited by 15 publications

References 53 publications

First-principles study on B2 based XAl(X = Rh, Ru)compounds

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃

Anisotropy in elasticity, sound velocity, thermal conductivity, and thermodynamics properties of dodecaboride Zr_0.5Y_0.5B₁₂

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Insights into structural stability, electronic structure, and elastic and thermodynamic properties of A15-type Mo3X (X = Si, Ge, and Sn) compounds based on first-principles predictions

Cited by 15 publications

References 53 publications

First-principles study on B2 based XAl(X = Rh, Ru)compounds

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr5BSi3

Anisotropy in elasticity, sound velocity, thermal conductivity, and thermodynamics properties of dodecaboride Zr0.5Y0.5B12

Contact Info

Product

Resources

About

Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃

Anisotropy in elasticity, sound velocity, thermal conductivity, and thermodynamics properties of dodecaboride Zr_0.5Y_0.5B₁₂