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Bi-Yu Tang*, Na Wang, Wei-Bing Zhang, Xiao-Qin Zeng, Wen-Jiang Ding, Theoretical investigation of typical FCC precipitates of Mg-based alloys, Acta Mater., 56 (2008) 3353.
Si-Chen Zhou, Rong-Kai Pan, Tao-Peng Luo, Dong-Hai Wu, Liu-Ting Wei, Bi-Yu Tang*，Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2, Int. J. Hydrogen Energ., 39 (2014) 9254-9261.
Lin Shao, Tao-Tao Shi, Jie Zheng, Xiong-Ze Pan, Bi-Yu Tang*, First-principles study of point defects in C14 MgZn2 Laves phase, J. Alloy. Compd., 654 (2016) 475-481.
Jie Zheng, Xiao Tian, Xiao-Lin Wei, Lin Shao, Xiong-Ze Pan, Bi-Yu Tang*, Ab initio investigation of native point defects in Mg24Y5, Mater. Chem. Phys., 167 (2015) 70-76.
Hai-Chen Wang, Dong-Hai Wu, Liu-Ting Wei, Bi-Yu Tang*, First-Principle Investigation of Dehydrogenation on Cu-Doped MgH2 (001) and (110) Surfaces, J. Phys. Chem. C., 118(2014) 13607?13616.
Li Ma, Rong-Kai Pan, Si-Chen Zhou, Tao-Peng Luo, Dong-Hai Wu, Tou-Wen Fan, Bi-Yu Tang*, First principles study of stacking faults and deformation mechanism in C15 Laves phases Cr2X (X=Nb, Zr, Hf), Mater. Chem. Phys., 143 (2014) 702-706.
Tou-Wen Fan, Li-Guo Luo, Li Ma, Bi-Yu Tang*, Li-Ming Peng, Wen-Jiang Ding, Effects of Zn atoms on the basal dislocation in magnesium solution from Peierls- Nabarro model, Mat. Sci. Eng. A-Struct., 582 (2013) 299–304.
Wei-Bing Zhang, Jie Li, and Bi-Yu Tang*，Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: A comparative density functional theory study with and without correction for on-site Coulomb interaction, J. Chem. Phys. 138 (2013) 244703.
Quan Zhang, Tou-Wen Fan, Lin Fu, Bi-Yu Tang*, Li-Ming Peng, Wen-Jiang Ding，Ab-initio study of the effect of rare-earth elements on the stacking faults of Mg solid solutions, Intermetallics, 29 (2012) 21-26.
Ping-Ying Tang, Bi-Yu Tang*, Li-Ming Peng, Wen-Jiang Ding, Effect of Y and Zn substitution on elastic properties of 6H-type ABCBCB LPSO structure in Mg97Zn1Y2 alloy, Mater. Phys. Chem., 131 (2012) 634-641.
Ren-Nian Wang, Meng-Xue Zeng, Xiao-Jun Chen, Zhou-Sheng Mo, Bi-Yu Tang*, Li-Ming Peng, Wen-Jiang Ding, Elestic peoperties of random L12-Al3(Sc0.5TM0.5) alloys from first-principles SQS calculations, J. Mater. Sci., 47 (2012) 3793-3800.
Meng-Meng Wu, Yi Jiang, Ji-Wei Wang, Jian Wu, Bi-Yu Tang*, Li-Ming Peng, Wen-Jiang Ding, Structural, elastic and electronic properties of Mg(Cu1-xZnx)2 alloys calculated by first-principles, J. Alloy. Compd., 509 (2011) 2885-2890.
Tou-Wen Fan, Bi-Yu Tang*, Li-Ming Peng, Wen-Jiang Ding, First-principles study of long- period stacking ordered-like multi-stacking fault structures in pure Magnesium, Scripta Mater., 64 (2011) 942-945.
Jian-Xiong Yi, Bi-Yu Tang*, Ping Chen, Dong-Lin Li, Li-Ming Peng, Wen-Jiang Ding, Crystal structure of the mirror symmetry 10H-type long period stacking order phase in Mg-Y Zn alloy, J. Alloy. Compd., 509 (2011) 669-674.
Bi-Yu Tang*, Ping Chen, Dong-Lin Li, Jian-Xiong-Yi, Li-Wen, Li-Ming-Peng, Wen-Jiang Ding, First-principle investigation of the structural and mechanical properties of β’’ phases in Mg-Gd alloy system, J. Alloy. Compd., 492 (2010) 416-420.
Wei-Bing Zhang and Bi-Yu Tang*, Surface adsorption phase diagram of O/Ni (110) system: ab initio atomistic thermodynamics investigation, Appl. Phys. Lett., 94 (2009) 091901.
Ping Chen, Dong-Lin Li, Jian-Xiong Yi, Bi-Yu Tang*, Li-Ming Peng and Wen-Jiang Ding, Microstructural and electronic characteristics of the 6H-type ABACAB LPSO structure in Mg97Zn1Y2 alloys, J. Alloy. Compd., 485 (2009) 672-676.
Xiao-Bing Xiao, Bi-Yu Tang*, Sun-Qi Liao, Li-Ming Peng and Wen-Jiang Ding, Thermodynamic and electronic properties of quaternary hydrides LixNa1-xMgH3, J. Alloy. Compd., 474 (2009) 522-526.
Bi-Yu Tang*, Wei-Yang Yu, Xiao-Qin Zeng, Wen-Jiang Ding, M.F.Gray, First-principles study of the electronic structure and mechanical properties of CaMg2 Laves phase, Mat. Sci. Eng. A-Struct., 489 (2008) 444.
Bi-Yu Tang*, Xiao-Bing Xiao, Li-Ming Peng, Wen-Jiang Ding, Ab initio study of electronic and thermodynamic properties of NdNi4Mg and NdNi4MgH4, Scripta Mater., 59 (2008) 147.
Na Yu, Wei-Bing Zhang, Na Wang,Yu-Fei Wang, Bi-Yu Tang*, Water adsorption on NiO (100) surface: A GGA+U study, J. Phys. Chem. C., 112 (2008) 452.
Wei-Bing Zhang, Xiao-Bing Xiao, Wei-Yang Yu, Na Wang and Bi-Yu Tang*, Electronic structure and Fermi surface charater of LaNiPO, Phys. Rev. B., 77 (2008) 214513.
Wei-Bing Zhang, Bi-Yu Tang*, Stability of MgO(111) polar surface: Effect of the environment, J. Phys. Chem. C., 112 (2008) 3327.
Wei-Bing Zhang, Bi-Yu Tang*, Stability of the NiO (111) polar surface, J. Chem. Phys., 128 (2008) 124703.
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