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Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study
The existences of potential crystal structures of ZrB and ZrB2 are studied by means of first-principles molecular dynamics calculations. The face-centered cubic ZrB (space group Fm-3 m, No. 225) withExpand
Infrared reflectance spectrum of BN calculated from first principles
Abstract Using the linear response theory, vibrational and dielectric properties are calculated for c -BN, w -BN and h -BN. Calculations of the zone-center optical-mode frequencies (including LO–TOExpand
Uniform design and regression analysis of LPCVD boron carbide from BCl3-CH4-H2 system
National Science Foundation of China [90405015, 50672076, 50425208, 50642039, 50802076]; Doctorate Foundation of Northwestern Polytechnical University [CX200505]
Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
Surprisingly, high pressure stabilizes a series of previously unreported compounds with peculiar structural and electronic properties, and the predicted phase diagram of the N-H system also provides a reference for synthesis of high-energy-density materials. Expand
Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.
First-principles evolutionary searches for stable Ti-N compounds are performed and new ground states Ti3N2, Ti4N3, Ti6N5 at atmospheric pressure, and Ti2N and TiN2 at higher pressures are found. Expand
Thermodynamic properties of the most stable gaseous small silicon-carbon clusters in their ground states
The most stable structures of gaseous SimCn (3 ⩽ n+m ⩽ 6) clusters in their ground electronic states are determined with the high level electronic correlation method QCISD(T)/g3large. ThermodynamicExpand
Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor
The gas-phase reaction thermodynamics in the chemical vapor deposition system of preparing silicon carbide via methyltrichlorosilane pyrolysis is investigated with a relatively complete set of 226Expand
Pressure-driven formation and stabilization of superconductive chromium hydrides
It is unravels that CrH is a superconductor at atmospheric pressure with an estimated transition temperature (T c) of 10.6 K, and superconductivity in CrH3 is enhanced by the metallic hydrogen sublattice with T c of 37.1’K at 81 GPa, very similar to the extensively studied MgB2. Expand
First-principles study of the properties of Li, Al and Cd doped Mg alloys
Abstract The major mechanical and electronic properties of the Li, Al and Cd doped Mg solid solutions were investigated by employing the first principles density functional theory methods. The soluteExpand
Discovering novel VC1−x compounds through hybrid first-principles and evolutionary algorithms
Abstract VC1−x compounds, known as ultra-high temperature ceramics, are able to maintain stability in a range of chemical compositions. Herein, using evolutionary algorithm USPEX, we performed aExpand