Journal ArticleDOI
Pressure-induced incompressibility of ReC and effect of metallic bonding on its hardness
TLDR
In this article, the compressible properties of the selected 5d transition metal carbides with hexagonal tungsten carbide-type structure were studied by first-principles calculations and it was shown that the incompressibility of ReC exceeds that of diamond under higher pressure.Abstract:
The compressible behaviors of the selected 5d transition metal carbides MC (M=W,Re,Os,Ir) with hexagonal tungsten carbide-type structure were studied by first-principles calculations. Results indicate that the incompressibility of ReC exceeds that of diamond under higher pressure. The calculated method for hardness of crystals with partial metallic bonding is suggested and the calculated results indicate that hexagonal ReC crystal possesses excellent mechanical properties.read more
Citations
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Modeling hardness of polycrystalline materials and bulk metallic glasses
TL;DR: In this paper, it was shown that the intrinsic correlation between hardness and elasticity of materials correctly predicts Vickers hardness for a wide variety of crystalline materials as well as bulk metallic glasses (BMGs).
Journal ArticleDOI
Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion
TL;DR: This study provides compelling evidence to correlate Pugh's modulus ratio with hardness of materials and may have implication for understanding the intrinsic brittleness of quasicrystals and BMGs.
Journal ArticleDOI
Correlation between hardness and elastic moduli of the covalent crystals
TL;DR: In this article, the authors collected and correlated experimental bulk (B), shear (G), Young's modulus (E ), and ductility (G/B) with Vickers hardness (H v ) for a number of covalent materials and fitted quantitative and simple H v -G and H v E relationships using these experimental formulas and first-principles calculations.
Journal ArticleDOI
Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB
Journal Article
Ferroelectricity driven by Y $d^0$-ness with re-hybridization in YMnO$_3$
Jae-Hoon Park,Deok-Yong Cho,J.-Y. Kim,Byeong-Gyu Park,K.-J. Rho,H. J. Noh,Beom Jun Kim,Se-Jung Oh,H. M. Park,J. S. Ahn,Hiroki Ishibashi,Sang-Wook Cheong,J. H. Lee,Pattukkannu Murugavel,Tae-Hee Noh,Arata Tanaka,Takeo Jo +16 more
TL;DR: In this article, the authors investigated the electronic structure of hexagonal multiferroic YMnO3 using the polarization dependent x-ray absorption spectroscopy (XAS) at O K and Mn L(2,3) edges.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.