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S. Q. Wang, A comparative first-principles study of orbital hybridization in two-dimensional C, Si, and Ge, Phys. Chem. Chem. Phys. 13, 11929 (2011).
S. Q. Wang, First-principles study of the anisotropic thermal expansion of wurtzite ZnS, Appl. Phys. Lett. 88, 61902 (2006).
S. Q. Wang, H. Q. Ye, First-principle study on elastic property and phase stability of III-V compounds, Phys. Stat. Sol. (b) 240, 45 (2003).
S. Q. Wang, H. Q. Ye, A plane-wave pseudopotential study on III-V zinc-blende and wurtzite semiconductors under pressure, J. Phys. : Condens. Matt., 14, 9579 (2002).
S. Q. Wang, H. Q. Ye, First-principles study on the lonsdaleite phases of C, Si and Ge, J. Phys. : Condens. Matt., 15, L197 (2003).
S. J. Zhao, S. Q. Wang，D. Y. Cheng and H. Q. Ye, Three distinct melting mechanisms in isolated nanoparticles, J. Phys. Chem. B105, 12857 (2001).
S. Q. Wang, H. Q. Ye, Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure, Phys. Rev. B 66 , 235111 (2002).
S. Y. Ma, S. Q. Wang, Ab initio study of self-diffusion in silicon over a wide temperature range: point defect states and migration mechanism, Phys. Rev. B 81, 193203 (2010).
L. Wan, S. Q. Wang, Shear response of the S9<110>{221} symmetric tilt grain boundary in fcc metals studied by atomistic simulation methods, Phys. Rev. B 82, 214112 (2010).
D. Y. Cheng, S. Q. Wang, and H. Q. Ye, Calculations showing a correlation between electronic density and bulk modulus, Phys. Rev. B64, 24107 (2001)
L. M. Liu, S. Q. Wang, H. Q. Ye, First-principles study of polar Al/TiN(1 1 1) interfaces, Acta Materialia 52，3681 (2004).
L. Zhang, C.B. Zhang, Y.M. Wang, S.Q. Wang, H.Q. Ye, A cellular automaton investigation of the transformation from austenite to ferrite during continuous cooling, Acta Materialia 51, 5519 (2003).
H. Z. Zhang, S. Q. Wang, First-principles study of Ti3AC2 (A=Si, Al) surfaces, Acta Materialia, 55, 4645-4655 (2007).
Y. F. Shao, S. Q. Wang, Quasicontinuum study on formation of fivefold deformation twin in nanocrystalline aluminum, Scripta Mater. 62, 419 (2010)
Y. L. Liu, L. M. Liu, S. Q. Wang, H. Q. Ye, First-principles studies of shear deformation in TiAl and Ti3Al, Intermetallics 15, 428 (2007).
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