Fundamental Algorithms

  1. A computational study of yttria-stabilized zirconia: II. Cation diffusion,
    Yanhao Dong, Liang Qi, Ju Li and I-Wei Chen, Acta Materialia 126 (2017) 438-450.

  2. A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape,
    Yanhao Dong, Liang Qi, Ju Li and I-Wei Chen, Acta Materialia 126 (2017) 73-84.

  3. Crystal metamorphosis at stress extremes: how soft phonons turn into lattice defects,
    Xiaohui Liu, Jianfeng Gu, Yao Shen and Ju Li, NPG Asia Materials 8 (2016) e320.

  4. Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals,
    Wenbin Li, Xiaofeng Qian and Ju Li, Journal of Physics: Condensed Matter 26 (2014) 455801.

  5. An index for deformation controllability of small-volume materials,
    ZhangJie Wang, ZhiWei Shan, Ju Li, Jun Sun and Evan Ma, Science China Technological Sciences 57 (2014) 663-670.

  6. Study of architectural responses of 3D periodic cellular materials,
    Yigil Cho, Tae-Hong Ahn, Hoon-Hwe Cho, Joong-Ho Shin, Jun Hyuk Moon, Shu Yang, In-Suk Choi, Heung Nam Han and Ju Li, Modelling and Simulation in Materials Science and Engineering 21 (2013) 065018.

  7. Finding activation pathway of coupled displacive-diffusional defect processes in atomistics: Dislocation climb in fcc copper,
    Sanket Sarkar, Ju Li, William T. Cox, Erik Bitzek, Thomas J. Lenosky and Yunzhi Wang, Physical Review B 86 (2012) 014115.

  8. Adaptive-boost molecular dynamics simulation of carbon diffusion in iron,
    Akio Ishii, Shigenobu Ogata, Hajime Kimizuka and Ju Li, Phys. Rev. B 85 (2012) 064303.

  9. Diffusive molecular dynamics and its application to nanoindentation and sintering,
    Ju Li, Sanket Sarkar, William T. Cox, Thomas J. Lenosky, Erik Bitzek, and Yunzhi Wang, Physical Review B 84 (2011) 054103.

  10. Computing the Viscosity of Supercooled Liquids: Markov Network Model,
    Ju Li, Akihiro Kushima, Jacob Eapen, Xi Lin, Xiaofeng Qian, John C. Mauro, Phong Diep and Sidney Yip, PLoS ONE 6 (2011) e17909.

  11. Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set,
    Xiaofeng Qian, Ju Li and Sidney Yip, Physical Review B 82 (2010) 195442.

  12. Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes,
    Shotaro Hara and Ju Li, Physical Review B 82 (2010) 184114.

  13. Lattice dynamical finite-element method,
    Xiaohui Liu, Jianfeng Gu, Yao Shen, Ju Li and Changfeng Chen, Acta Materialia 58 (2010) 510-523.

  14. Quasiatomic orbitals for ab initio tight-binding analysis,
    Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho and Sidney Yip, Physical Review B 78 (2008) 245112.

  15. Finding critical nucleus in solid-state transformations,
    Chen Shen, Ju Li and Yunzhi Wang, Metallurgical and Materials Transactions A 39 (2008) 976-983.

  16. Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations,
    Tzu-Liang Chan, Yong-Xin Yao, Cai-Zhuang Wang, Wen-Cai Lu, Ju Li, Xiao-Feng Qian, Sidney Yip, and Kai-Ming Ho, Phys. Rev. B 76 (2007) 205119.

  17. First-principles calculation on screw dislocation core properties in bcc molybdenum,
    Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Ju Li, and Hideo Kaburaki, Journal of the Earth Simulator 7 (2007) 17-21.

  18. Atomistic Reaction Pathway Sampling: The Nudged Elastic Band Method and Nanomechanics Applications,
    Ting Zhu, Ju Li and Sidney Yip, in Nano and Cell Mechanics: Fundamentals and Frontiers, edited by Horacio D. Espinosa and Gang Bao (Wiley, 2013), Chap. 12, p. 313-338. ISBN 9781118460399

  19. Molecular Dynamics,
    Wei Cai, Ju Li and Sidney Yip, Comprehensive Nuclear Materials (2012, Elsevier), edited by R.J.M. Konings, vol. 1, p. 249-265.

  20. Basic molecular dynamics,
    J. Li, Chap. 2.8 in Handbook of Materials Modeling, ed. S. Yip (Springer, Dordrecht, 2005), pp. 565-588. ISBN: 1402032870. Mistake free version at

  21. Parallel molecular dynamics simulation on elastic properties of solid argon,
    Futoshi Shimizu, Hajime Kimizuka, Hideo Kaburaki, Ju Li and Sidney Yip, SNA 2000. Proceedings of the Fourth International Conference on Supercomputing in Nuclear Applications, September 4-7, 2000, Tokyo, Japan.

  22. Order-N method to calculate the local density of states,
    Ju Li and Sidney Yip, Physical Review B 56 (1997) 3524-7.

  23. Transparencies at a group-meeting talk on the order-N method to calculate LDOS.