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Cui S.,Liaocheng University | Cui S.,Key Laboratory of Optical Communication Science and Technology of Shandong | Xiao X.,Liaocheng University | Xiao X.,Key Laboratory of Optical Communication Science and Technology of Shandong | And 7 more authors.
Physica B: Condensed Matter | Year: 2011

Investigations into the structural, electronic and elastic properties of intermetallic CuZr compound had been conducted by the plane-wave pseudopotential method. The calculated lattice constant was consistent well with the experimental value. The absence of band gap and finite value of the density of states (DOS) at the Fermi level reveal the metallic behavior of CuZr crystal, and Zr 4d states give rise to the electrical conductivity. The calculated elastic constants for single crystal CuZr at zero pressure obey the cubic mechanical stability condition, which indicates that the cubic CuZr crystal is mechanical stable at zero pressure. By analyzing the ratio between the bulk and shear moduli, we conclude that CuZr crystal is ductile in nature. The present theoretical investigations might give prediction to polycrystalline CuZr system. © 2011 Elsevier B.V. All rights reserved. Source


Feng W.,Liaocheng University | Feng W.,Key Laboratory of Optical Communication Science and Technology of Shandong | Hu H.,Liaocheng University | Hu H.,Key Laboratory of Optical Communication Science and Technology of Shandong | And 9 more authors.
Physica B: Condensed Matter | Year: 2012

Investigations into crystal structure, electronic and elastic properties of M 3AlN (M=Hf, Zr) had been conducted by plane-wave pseudopotential calculations. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of these two compounds. The charge density distributions and density of states indicate that there exist relatively soft AlM and strong NM covalent bonds, which might be contributed to layered chemical bonding character of M 3AlN. By analyzing Cauchy pressure and the bulk modulus to C 44 ratio, Hf 3AlN was predicted to be more ductile than Zr 3AlN. © 2011 Elsevier B.V. All rights reserved. Source


Hu H.,Liaocheng University | Hu H.,Key Laboratory of Optical Communication Science and Technology of Shandong | Lv Z.,Liaocheng University | Lv Z.,Key Laboratory of Optical Communication Science and Technology of Shandong | And 4 more authors.
Chemical Physics Letters | Year: 2011

Density functional calculations with the plane-wave pseudopotential method have been carried out in order to determine the geometric and electronic structure of ZnO(1 0 1̄ 0) and M/ZnO(1 0 1̄ 0) (M = Cu, Ag and Au). Surface formation energies of the ZnO(1 0 1̄ 0) surfaces were calculated. Spilling effect and Friedel oscillation effect were observed for the ZnO(1 0 1̄ 0) surface. Cu and Ag are energetically favorable to connect with O atoms while Au is energetically favorable to connect with Zn atom on the surface at full coverage. Binding energies and vibrational frequencies were analyzed. The results were compared with previous theoretical studies and available experiments. © 2011 Elsevier B.V. All rights reserved. Source


Feng W.,Liaocheng University | Feng W.,Key Laboratory of Optical Communication Science and Technology of Shandong | Cui S.,Liaocheng University | Cui S.,Key Laboratory of Optical Communication Science and Technology of Shandong | And 6 more authors.
Physica B: Condensed Matter | Year: 2011

The structural, electronic and elastic properties of TiCxN 1-x, ZrxNb1-xC and HfCxN 1-x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C44 and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS. © 2011 Elsevier B.V. Source


Feng W.,Liaocheng University | Feng W.,Key Laboratory of Optical Communication Science and Technology of Shandong | Hu H.,Liaocheng University | Hu H.,Key Laboratory of Optical Communication Science and Technology of Shandong | And 8 more authors.
Solid State Communications | Year: 2011

The structural, electronic and elastic properties of Ti3Si 0.5Ge0.5C2 have been investigated by using the pseudopotential plane-wave method within the density-functional theory. Our calculated equation of state (EOS) is consistent with the experimental results. The density of states (DOS) indicates that Ti3SixGe 1-xC2 (x=0, 0.5, 1.0) are metallic, and these compounds have nearly the same electrical conductivity. The elastic constants for Ti 3Si0.5Ge0.5C2 are obtained at zero pressure, which is compared to Ti3SiC2 and Ti 3GeC2. We can conclude that Ti3Si 0.5Ge0.5C2 is brittle in nature by analyzing the ratio between bulk and shear moduli. There appears to be little effect on the electronic and elastic properties with the Ge substitution to Si atoms in Ti3SiC2. Source

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