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Ao, Bingyun, Qiu, Ruizhi, Lu, Haiyan, Chen, Piheng (2016) First-principles DFT +U calculations on the energetics of Ga in Pu, Pu2O3 and PuO2. Computational Materials Science, 122. 263-271 doi:10.1016/j.commatsci.2016.05.038

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Reference TypeJournal (article/letter/editorial)
TitleFirst-principles DFT +U calculations on the energetics of Ga in Pu, Pu2O3 and PuO2
JournalComputational Materials Science
AuthorsAo, BingyunAuthor
Qiu, RuizhiAuthor
Lu, HaiyanAuthor
Chen, PihengAuthor
Year2016 (September)Volume122
PublisherElsevier BV
DOIdoi:10.1016/j.commatsci.2016.05.038Search in ResearchGate
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Mindat Ref. ID9509876Long-form Identifiermindat:1:5:9509876:8
GUID0
Full ReferenceAo, Bingyun, Qiu, Ruizhi, Lu, Haiyan, Chen, Piheng (2016) First-principles DFT +U calculations on the energetics of Ga in Pu, Pu2O3 and PuO2. Computational Materials Science, 122. 263-271 doi:10.1016/j.commatsci.2016.05.038
Plain TextAo, Bingyun, Qiu, Ruizhi, Lu, Haiyan, Chen, Piheng (2016) First-principles DFT +U calculations on the energetics of Ga in Pu, Pu2O3 and PuO2. Computational Materials Science, 122. 263-271 doi:10.1016/j.commatsci.2016.05.038
In(n.d.) Computational Materials Science Vol. 122. Elsevier BV

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Ao, Bingyun, Qiu, Ruizhi, Lu, Haiyan, Chen, Piheng (2016) Differences in the Existence States of Hydrogen in UO2 and PuO2 from DFT + U Calculations. The Journal of Physical Chemistry C, 120 (33). 18445-18451 doi:10.1021/acs.jpcc.6b05621
Ao, Bingyun, Lu, Haiyan, Qiu, Ruizhi, Ye, Xiaoqiu, Shi, Peng, Chen, Piheng, Wang, Xiaolin (2015) First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide. The Journal of Physical Chemistry C, 119 (27). 14879-14889 doi:10.1021/acs.jpcc.5b02276
Qiu, Ruizhi, Lu, Haiyan, Ao, Bingyun, Tang, Tao, Chen, Piheng (2017) Density-functional study of plutonium monoxide monohydride. Journal of Nuclear Materials, 485. 181-188 doi:10.1016/j.jnucmat.2017.01.002
Qiu, Ruizhi, Lu, Haiyan, Ao, Bingyun, Huang, Li, Tang, Tao, Chen, Piheng (2017) Energetics of intrinsic point defects in aluminium via orbital-free density functional theory. Philosophical Magazine, 97 (25). 2164-2181 doi:10.1080/14786435.2017.1328139
Tang, Jun, Qiu, Ruizhi, Chen, Jinfan, Ao, Bingyun (2021) Revealing the microscopic mechanism of PuO2 and α-Pu2O3 in resisting plutonium hydrogenation via ab initio molecular dynamics simulation. Journal of Alloys and Compounds, 874. 159904pp. doi:10.1016/j.jallcom.2021.159904
Ao, Bingyun, Qiu, Ruizhi, Lu, Haiyan, Ye, Xiaoqiu, Shi, Peng, Chen, Piheng, Wang, Xiaolin (2015) New Insights into the Formation of Hyperstoichiometric Plutonium Oxides. The Journal of Physical Chemistry C, 119 (1). 101-108 doi:10.1021/jp5097794
Qiu, Ruizhi, Ao, Bingyun, Huang, Li (2020) Effective Coulomb interaction in actinides from linear response approach. Computational Materials Science, 171. 109270pp. doi:10.1016/j.commatsci.2019.109270
Ao, Bingyun, Qiu, Ruizhi, Zhang, Guangfeng, Pu, Zhen, Wang, Xiaolin, Shi, Peng (2018) Light impurity atoms as the probes for the electronic structures of actinide dioxides. Computational Materials Science, 142. 25-31 doi:10.1016/j.commatsci.2017.10.003
Ao, Bingyun, Lu, Haiyan (2016) First-principles energetics of rare gases incorporation into uranium dioxide. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 373. 102-109 doi:10.1016/j.nimb.2016.03.012
Tang, Jun, Qiu, Ruizhi, Chen, Jinfan, Liu, Pengchuang, Ao, Bingyun (2021) Hydrogen diffusion in plutonium hydrides from first principles. Journal of Nuclear Materials, 557. 153247pp. doi:10.1016/j.jnucmat.2021.153247
Li, Shichang, Ao, Bingyun, Ye, Xiaoqiu, Qiu, Ruizhi, Gao, Tao (2018) New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations. The Journal of Physical Chemistry C, 122 (18). 10103-10112 doi:10.1021/acs.jpcc.7b11464
 
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