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Investigations on the structural, elastic and electronic properties of the orthorhombic Zirconium–Nickel alloy under different pressure
Abstract A theoretical study of structural, elastic, mechanical and electronic properties of the orthorhombic crystal ZrNi is presented for the first time by density functional theory method with theExpand
Atomic structure and growth of the Cu/Si(111)-``5×5'' phase
Abstract The structure and the growth mode of the Cu/Si(1 1 1)-“5×5” phase have been investigated by low energy electron diffraction and scanning tunneling microscopy by changing annealingExpand
A Quantum Chemistry Study on the Mechanism of the Reaction Between NH and O_3
The mechanism of the reaction NH +O3→HNO +O2 has been studied by density functional theory (DFT) at the B3LYP method and 6 - 31+ +G** level. The geometries of reactants, transition states,Expand
First-principles study of structural, elastic, electronic, magnetic and thermoproperties of Ni2ZrX (X = Sn, Sb) Heusler alloys under pressure
Abstract The elastic stabilities, electronic, magnetic and thermodynamic properties of Ni 2 ZrX (X = Sn and Sb) alloy under pressure are extensively investigated by using the first-principleExpand
Electronic Structure Factors Affecting the Ductility of TiAl Alloy
The electronic structures of γ TiAl modeled by Ti 48Al 2M have been studied using the tight binding method(EHT). The alloying elements, V, Cr and Mn, which are profitable to improve ductility of γExpand
Electronic Structure of TiAl-2M(M=V, Nb,Ta,Cr,Mo,W,Mn) Alloy
The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. TheExpand
Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1−x alloys under high pressure
The physical properties of ZrxTi1−x (x = 0.0, 0.33, 0.5, 0.67, 0.75 and 1.00) alloys were simulated by virtual crystal approximation (VCA) methods which is generally used for disordered solidExpand
A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi2 alloy under high pressure*
Abstract We employed density-functional theory (DFT) within the generalized gradient approximation (GGA) to investigate the ZrTi2 alloy, and obtained its structural phase transition, mechanicalExpand