Publications

1. Q. Peng, W. Ji and S. De, "Mechanical Properties of the Hexagonal Boron Nitride Monolayer: ab initio Study", Computational Materials Science (2011) [DOI:10.1016/j.commatsci.2011.12.029]
   
   
2. Q. Peng and R. E. Cohen, "Origin of Pyroelectricity in LiNbO3", Phys. Rev. B 83, 220103(R) (2011) [PDF]
   
   
3. Q. Peng and G. Lu, "A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description", J. of Mechanics and Physics of Solid, 59, 775 (2011) [PDF]
   
   
4. Y. Zhao, Q. Peng and G. Lu, "Error Analysis and Applications of a General QM/MM Approach", Modelling Simul. Mater. Sci. Eng., 50, 714 (2010). [PDF]
   
   
5. X. Zhang, Q. Peng and G. Lu, "Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals.", Phys. Rev. B, 82, 134120 (2010) [PDF]
   
   
6. Q. Peng, X. Zhang, C. Huang, E. A. Carter and G. Lu, "Quantum Mechanical Study of Solid Solution Effects on Dislocation Nucleation During Nanoindentation", Modelling Simul. Mater. Sci. Eng., 18, 075003 (2010) [PDF]
   
   
7. Q. Peng, X. Zhang and G. Lu, "Structure, mechanical and thermodynamic stability of vacancy clusters in Cu", Modelling Simul. Mater. Sci. Eng., 18, 055009 (2010) [PDF]
   
   
8. Q. Peng, X. Zhang, and G. Lu, "Quantum mechanical simulations of nanoindentation of Al thin film", Comput. Mater. Sci., 47, 769 (2010) [PDF]
   
   
9. Q. Peng, M. A. Barootkoob, C. Roychoudhuri, "What can we learn by differentiating between the physical processes behind interference and diffraction phenomena?", Proc. of SPIE, 7421, 74210B (2009). (DOI: 10.1117/12.828572) [PDF]
   
   
10. G. Lu, Q. Peng, X. Zhang, L. Hung, E. A. Carter, "Quantum Simulation of Materials at Micron Scales and Beyond," Oberwolfach Reports, Volume 5, Issue 2, 1117 (2008). [PDF]
    
    
11. Q. Peng, X. Zhang, L. Hung, E. A. Carter, and G. Lu, "Quantum Simulation of Materials at Micron Scales and Beyond," Phys. Rev. B, 78, 054118 (2008). [PDF]
    
    
12. Marcel Utz, Qing Peng, Magesh Nandagopal, Athermal Simulation of Plastic Deformation in amorphous Solids at Constant Pressure, J. Polym. Sc. Polym. Phys., 42, 2057-2065 (2004) [PDF]
    
    
    

Ph.D. Dissertation
Title: "Localization of Plastic Shear Events in Glassy Materials"
[dissertation (PDF)] [defence]



MS Thesis
Title: "A Study of the Flow of Dense Suspension on Inhomogeneous Surfaces"
[thesis (PDF)] [Defence]



[ ResearcherID: F-4246-2010 ]