276 citations · 791 across the 22 of their papers we have counts for
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A first principles study of high pressure phase diagram of bismuth at 0 ~14 GPa based on structure search and quasi-harmonic approximation
Ya-Fan Zhao, Shou-Rui Li, Xing-Yu Gao +2
We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with…
Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems
Yuzhi Zhou, Han Wang, Yu Liu +2
Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional t…
New zirconium hydrides predicted by structure search method based on first principles calculations
Xueyan Zhu, De-Ye Lin, Jun Fang +3
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this…
Effect of vacancies on the mechanical properties of zirconium: An ab initio investigation
Xueyan Zhu, Xingyu Gao, Haifeng Song +2
It is well known that the irradiation-induced defects strongly influence the mechanical properties of zirconium (Zr) or its alloys in nuclear reactors. However, how the point defec…