98 citations · 143 across the 5 of their papers we have counts for
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Adsorption and dissociation of water on Zr(0001) with density-functional theory studies
Shuang-Xi Wang, Ping Zhang, Peng Zhang +2
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Tw…
Adsorption and diffusion of H2O molecule on the Be(0001) surface: A density-functional theory study
Shuang-Xi Wang, Peng Zhang, Jian Zhao +2
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular HO on the Be(0001) surface. We find that the favored molecular adso…
First-principles study of the incorporation and diffusion of helium in cubic zirconia
Peng Zhang, Yong Lu, Chao-Hui He +1
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO are investigated through first-principles total-energy calculations, in…
First-principles study of ground state properties of zirconium dihydride
Peng Zhang, Bao-Tian Wang, Chao-Hui He +1
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH are systematically studied by employing the density functional theor…
First-principles calculations of phase transition, low elastic modulus, and superconductivity for zirconium
Bao-Tian Wang, Peng Zhang, Han-Yu Liu +2
The elasticity, dynamic properties, and superconductivity of , , and Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic modu…