Journal ArticleDOI
Elastic anisotropies, thermal conductivities and tensile properties of MAX phases Zr2AlC and Zr2AlN: A first-principles calculation
TLDR
In this paper, the tensile properties of Zr2AlX (X = C, N) were calculated by first-principles calculations based on density functional theory.About:
This article is published in Vacuum.The article was published on 2021-10-29. It has received 19 citations till now. The article focuses on the topics: Anisotropy & Ultimate tensile strength.read more
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Theoretical insights on elastic anisotropy and thermal anisotropy of TM5Al3C (TM= Zr, Hf, and Ta) carbides
TL;DR: In this article , the structural, elastic, and thermal properties of hexagonal TM 5 Al 3 C (TM = Zr, Hf, and Ta) carbides were investigated using first-principles calculations based on density functional theory.
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Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation
TL;DR: In this paper , the anisotropic elastic and thermal properties of Ti2lnX (X = C, N) and Zr2lnx (X, N)-M2AX phases were estimated using the Voigt-Reuss-Hill approximation.
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A systematic study of interface properties and fracture behavior of graphene/aluminum: Insights from a first-principles study
TL;DR: In this article , different structural models of Al matrix and graphene/Al composites were studied by first-principles calculations, revealing the interface strength and fracture behavior mechanism. And the results have certain guiding significance for the experimental synthesis of graphene-reinforced aluminum matrix composites and the improvement of the strength of aluminum and aluminum alloys.
Journal ArticleDOI
Elastic anisotropy and thermal properties of Zr-Al-N ternary nitrides using first-principles explorations
TL;DR: In this paper , first principles based on density functional theory (DFT) were employed to explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides.
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Verification of stability and unraveling the electronic and physical properties of bulk and (001)-surfaces of newly synthesized Ti2ZnX (X = C, N) MAX phases
Muhammad Waqas Qureshi,Malak Azmat Ali,Xinxin Ma,Guangze Tang,Muhammad Usman Javed,Durga Paudyal +5 more
TL;DR: In this article , a density functional investigation on the thermodynamic and phonon stabilities, elastic properties, including elastic constants, elastic moduli and elastic anisotropy of newly synthesized Ti2ZnX (X = C, N) phases is presented.
References
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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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
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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
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Physical properties of crystals
TL;DR: In this paper, the physical properties of crystals systematically in tensor notation are presented, presenting tensor properties in terms of their common mathematical basis and the thermodynamic relations between them.
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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.