Publications in QCDFT

    A: Journal Papers

  1. J. Jin, P. Yang, J. Cao, S. Li, Q. Peng*, "Quasicontinuum simulation of the effect of lotus-type nanocavity on the onset plasticity of single crystal Al during nanoindentation", Nanomaterials,(2018), 8, 778 | [DOI: 10.3390/nano8100778] | [ online ] | [local PDF]

  2. Y. Sun, Q. Peng, and G. Lu, "Quantum mechanical modeling of hydrogen assisted cracking in aluminum", Phys. Rev. B, 88, 104109 (2013). | [online] | [PDF]

  3. Q. Peng and G. Lu, "A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description", J. of Mech. Phys. Solid, 59, 775 (2011) [PDF] | [bibtex]
    | ["Featured Articles" in "Advances In Engineering"]

  4. Y. Zhao, C. Wang, Q. Peng and G. Lu, "Error Analysis and Applications of a General QM/MM Approach", Comput. Mater. Sci., 50, 714 (2010). [PDF] | [bibtex]

  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] | [bibtex]

  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] | [bibtex]

  7. Q. Peng, X. Zhang, and G. Lu, "Quantum mechanical simulations of nanoindentation of Al thin film", Comput. Mater. Sci., 47, 769 (2010) [PDF] | [bibtex]

  8. 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] | [bibtex] | [selected as "PRB Editors Suggestions"]

    B: Peer-reviewed Conference Proceedings (full paper)

  9. 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). | [DOI:10.4171/OWR/2008/21] | [online] | [local PDF] | [bibtex]

    C: Book Chapters

  10. Q. Peng*,"First-Principles Quantum Simulations", in book "Nanoindentation in Materials Science", edited by Jiri Nemecek. (2012) InTech, ISBN 980-953-307-282-6. [PDF online] | [downloads 353] | [bibtex]