Journal ArticleDOI
Investigation of the structural stability, mechanical, and thermodynamic properties of Hf5BSi3 silicide with vacancies defects
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In this paper, the effects of the vacancies on the structural stability, elastic constants and thermodynamic properties of Hf5BSi3 are clarified by first-principles calculations.About:
This article is published in Vacuum.The article was published on 2021-09-01. It has received 13 citations till now.read more
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First-principles prediction of structure, mechanical and thermodynamic properties of BixGeyOz ternary bismuth crystals
TL;DR: In this article , the first-principles calculations are adopted to perform the insight to Bi-Ge-O ternary compounds, such as Cmc21-type-Bi2GeO5, Bi4Ge3O12, C1c1-type -Bi2GEO5 and Bi12GeO20.
Journal ArticleDOI
First-principles prediction of structure, mechanical and thermodynamic properties of BixGeyOz ternary bismuth crystals
TL;DR: In this paper, the structural stabilities, elastic properties, anisotropy, thermodynamic and electron properties of six Bi-Ge-O ternary compounds are investigated.
Journal ArticleDOI
Critical and compensation behaviors of a graphyne bilayer: A Monte Carlo study
TL;DR: In this article, the critical and compensation behaviors of a graphyne bilayer are explored by applying Monte Carlo simulation, and the effects of the crystal field and exchange coupling on the magnetic behaviors and the phase diagrams are presented in detail.
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Electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases
TL;DR: In this article , the first-principles calculations are employed to predict the electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases.
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The elastic anisotropy, electronic and thermodynamic properties of TM5Si4 (TM= Sc, Y, Ti, Zr and Hf) silicides from first-principles calculations
TL;DR: In this paper, the phase stability, mechanical, anisotropy and thermodynamic properties of transition-metal silicon-based high temperature materials have attracted more and more attention due to their excellent physical and chemical properties.
References
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Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
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First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
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The Elastic Behaviour of a Crystalline Aggregate
TL;DR: The connection between the elastic behavior of an aggregate and a single crystal is considered in this article, with special reference to the theories of Voigt, Reuss, and Huber and Schmid.
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XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
TL;DR: In this paper, the elastic and plastic properties of pure polycrystalline metals are discussed and a systematic relation between shear modulus, Burgers vector and plastic shear strength of metals possessing the same lattice structure is proposed.