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cond-mat.mtrl-sci2016★ 23 cited
Energetics of point defects in aluminum via orbital-free density functional theory
Ruizhi Qiu, Haiyan Lu, Bingyun Ao +3
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approxi…
cond-mat.mtrl-sci2016★ 4 cited
Density-functional study of plutonium monoxide monohydride
Ruizhi Qiu, Haiyan Lu, Bingyun Ao +2
The structural, electronic, mechanical, optical, thermodynamic properties of plutonium monoxide monohydride (PuOH) are studied by density-functional calculations within the framewo…