the structure mechanical and electronic properties of

A first-principles study of the electronic structure and

May 13, 2015 · The mechanical properties, electronic structures and optical properties of CaAlSiN 3 were investigated using the first-principles calculations. The elastic constants, bulk moduli, shear moduli, Young's moduli, and Poisson's ratio were obtained. These results indicate that CaAlSiN 3 is mechanically stable and a relatively hard material. Ab initio study of the structure, elastic, and electronic Mar 02, 2021 · Jiang, X., Zhao, J., Aimin, W. & Bai, Y. Mechanical and electronic properties of B-12-based ternary crystals of orthorhombic phase My IOPscience Mechanical and electronic properties of

Crystal structures, mechanical and electronic properties

Jun 30, 2011 · Abstract. With density functional theory, structural, electronic and mechanical properties of tantalum monocarbide (TaC) and tantalum mononitride (TaN) of the tungsten carbide (WC), nickel arsenide (NiAs), rock salt (NaCl), cesium chloride (CsCl), and zinc blende structure were investigated, respectively. Our results indicate that TaN of the WC-type structure (TaN-WC), which Electronic structures and mechanical properties of boron Jul 02, 2010 · Boron and boron-rich crystals are hard materials, which have unique properties compared with other hard materials, such as diamond. Various ways of the arrangement of icosahedra yield many complicated crystal polymorphs and their derivatives. Although the crystals are basically hard, these are internally flexible for the mechanical and chemical properties. First-principles investigation of new structure Feb 01, 2018 · First-principle approach is a strong tool to predict the crystal structure, mechanical, physical and chemical properties of a solid at atomic or electronic level. In this paper, we applied the first-principles method within CASTEP code [24] to calculate the total energy, elastic modulus, intrinsic hardness, band structure and electronic structure of Mo-based silicides with various concentrations.

Phase transitions, mechanical properties and electronic

Oct 27, 2014 · The crystal structure, phase stability, mechanical and electronic properties of these phases have been systematically studied under high-pressure based Structural evolution, mechanical properties, and Jul 03, 2015 · Nano-sized precipitates in AlMgSi alloys can effectively increase the mechanical property of these alloys. However, nanoscale dimensions and orientation variations greatly impede the understanding of crystal structures and phase relations of precipitates. In this paper, the structural stability, mechanical, and electronic properties of twelve AlMgSi compounds in AlMgSi alloys Structure, stability, mechanical and electronic properties Sep 03, 2015 · The equilibrium crystal structures, stability, elastic properties, hardness and electronic structures of FeP binary compounds (Fe 3 P, Fe 2 P, o-FeP-1, o-FeP-2, FeP 2, m-FeP 4-1, o-FeP 4, m-FeP 4-2) are investigated systematically by first principles calculations. The calculated formation enthalpy is used to estimate the stability of the FeP binary compounds.