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Dr. ZHAO Shijun (趙仕俊博士)

BS in Physics (Peking University)
PhD in Engineering (Peking University)

Assistant Professor

Contact Information

Office: Y6718 
Phone: x9013
Email: shijzhao@cityu.edu.hk

Research Interests

  • Computational material science
  • Radiation effects in materials
  • Defect engineering
  • Energy storage applications
Dr. Zhao's research interests are computational materials science, in particular, influence of defects on materials properties. Both intrinsic defects and defects produced by ion beams are considered. For this purpose, various computational methods, spanning from density functional theory, molecular dynamics and kinetic Monte Carlo simulations are employed.

The group is actively seeking for PhD candidates with background in computational material science, computer science, and engineering. Currently we are looking for highly motivated Ph.D. candidates and undergraduate research assistants to join us, especially those who has a programing background.


Application time is ​flexible. Feel free to email me if you are interested.
Applicants should have good scores in their major required courses (>80).
Applicants should have satisfactory English Proficiency Requirements in IELTS (6.5 or above) or TOEFL (internet-based: 79 or above) or CET-6 (490 or above). CityU Ph.D. studentship is 17,000 HKD/month, while 24,000 HKD/month for HKPFS will be offered to successful applicants. For more information, please refer to their websites.

Previous Experience

  • Jul 2015 - Jul 2018, Postdoc, Oak Ridge National Laboratory.
  • Oct 2013 - Jul 2015, Postdoc, Peking University.

Research Grant

  • Investigation of dislocation-defect interactions in concentrated solid solution alloys (high-entropy alloys), National Natural Science Foundation of China, Zhao Shijun (PI).
  • Investigation of doping effects on concentrated solid solution alloys (high entropy alloys), General Research Fund (Early Career Scheme), Zhao Shijun (PI).

Publication Show All Publications Show Prominent Publications


  • Zhao, Shijun. , Liu, Bin. , Samolyuk, German D. , Zhang, Yanwen. & Weber, William J. (2020). Alloying effects on low‒energy recoil events in concentrated solid‒solution alloys. Journal of Nuclear Materials. 529. 151941 .
  • Zhao, Shijun. (2020). Defect properties in a VTaCrW equiatomic high entropy alloy (HEA) with the body centered cubic (bcc) structure. Journal of Materials Science & Technology. 44. 133 .
  • Zhao, Shijun. (2020). Fluctuations in stacking fault energies improve irradiation tolerance of concentrated solid-solution alloys. Journal of Nuclear Materials. 530. 151886 .
  • Zhao, Shijun. (2020). On the role of heterogeneity in concentrated solid-solution alloys in enhancing their irradiation resistance. Journal of Materials Research. 35. 1103 - 1112.
  • Tong, Yang. , Zhao, Shijun. , Bei, Hongbin. , Egami, Takeshi. , Zhang, Yanwen. & Zhang, Fuxiang. (2020). Severe local lattice distortion in Zr-and/or Hf-containing refractory multi-principal element alloys. Acta Materialia. 183. 172 .
  • Li, Yiran. , Li, Na. , Zhao, Shijun. , Fan, Jun. & Kai, Ji-Jung. (2020). Strain-tunable electronic properties and lithium storage of 2D transition metal carbide (MXene) Ti2CO2 as a flexible electrode. Journal of Materials Chemistry A. 8. 760 .
  • Zhao, Shijun. , Osetsky, Yuri. & Zhang, Yanwen. (2019). Atomistic simulation of defect-dislocation interactions in concentrated solid-solution alloys. Physical Review Materials. 3. 103602 .
  • Zhao, Shijun. , Osetsky, Yuri. & Zhang, Yanwen. (2019). Diffusion of point defects in ordered and disordered Ni–Fe alloys. Journal of Alloys and Compounds. 805. 1175 .
  • Zhao, Shijun. , Chen, Da. & Kai, Ji-Jung. (2019). First-principles study of He behavior in a NiCoFeCr concentrated solid solution alloy. Materials Research Letters. 7. 188 .
  • Zhao, Shijun. , Osetsky, Yuri. , Barashev, Alexander. & Zhang, Yanwen. (2019). Frenkel defect recombination in Ni and Ni‒containing concentrated solid‒solution alloys. Acta Materialia. 173. 184 .
  • Zhao, Shijun. , Osetsky, Yuri. , Stocks, Malcolm. & Zhang, Yanwen. (2019). Local-environment dependence of stacking fault energies in concentrated solid-solution alloys. npj Computational Materials. 5. 13 .
  • Zhao, Shijun. , Egami, Takeshi. , Stocks, Malcolm. & Zhang, Yanwen. (2018). Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys. Physical Review Materials. 2. 013602 .
  • Zhao, Shijun. , Zhang, Yanwen. & Weber, William J. (2018). Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations. Scripta Materialia. 145. 71 .
  • Zhang, Yanwen. , Zhao, Shijun. , Weber, William J. , Nordlund, Kai. , Granberg, Fredric. & Djurabekova, Flyura. (2017). Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys. Current Opinion in Solid State and Materials Science. 21. 221 .
  • Zhao, Shijun. , Osetsky, Yuri. & Zhang, Yanwen. (2017). Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys. Journal of Alloys and Compounds. 701. 1003 .
  • Zhao, Shijun. , Osetsky, Yuri. & Zhang, Yanwen. (2017). Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr. Acta Materialia. 128. 391 .
  • Zhao, Shijun. , Malcolm, Stocks. & Zhang, Yanwen. (2017). Stacking fault energies of face-centered cubic concentrated solid solution alloys. Acta Materialia. 134. 334 - 345.
  • Zhao, Shijun. , Velisa, Gihan. , Xue, Haizhou. , Bei, Hongbin. , Weber, William J. & Zhang, Yanwen. (2017). Suppression of vacancy cluster growth in concentrated solid solution alloys. Acta Materialia. 125. 231 .
  • Zhao, Shijun. , Stocks, Malcolm. & Zhang, Yanwen. (2016). Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2. Physical Chemistry Chemical Physics. 18. 24043 .
  • Zhao, Shijun. & Xue, Jianming. (2015). Modification of graphene supported on SiO2 substrate with swift heavy ions from atomistic simulation point. Carbon. 93. 169 .
  • Zhao, Shijun. , Kang, Wei. & Xue, Jianming. (2014). Manipulation of electronic and magnetic properties of M2C (M= Hf, Nb, Sc, Ta, Ti, V, Zr) monolayer by applying mechanical strains. Applied Physics Letters. 104. 133106 .
  • Zhao, Shijun. , Wei, Kang. & Xue, Jianming. (2014). The potential applications of phosphorene as anode materials in Li-ion batteries. Journal of Materials Chemistry A. 2. 190046 .
  • Zhao, Shijun. , Xue, Jianming. & Kang, Wei. (2013). Ion selection of charge-modified large nanopores in a graphene sheet. Journal of Chemical Physics. 139. 114702 .
  • Zhao, Shijun. & Xue, Jianming. (2013). Mechanical properties of hybrid graphene and hexagonal boron nitride sheet as revealed by molecular dynamics simulations. Journal of Physics D: Applied Physics. 46. 135303 .
  • Zhao, Shijun. & Xue, Jianming. (2012). Tuning the band gap of bilayer graphene by ion implantation: insight from computational studies. Physical Review B. 86. 165428 .

Service in CityU

Teaching Service

  • 2019 - 2020, Undergraduate, Engineering Computing.
  • 2019 - 2020, Undergraduate, Engineering Graphics.
  • 2019 - 2020, Graduate, Thermodynamics and dynamics.
  • 2018 - 2019, Undergraduate, Engineering Computing.
  • 2018 - 2019, Undergraduate, Engineering Graphics.

Other services

  • Reviewer for journals: Journal of Material Chemistry A, Acta Materialia, Scripta Materialia, Journal of Material Chemistry C, Computational Materials Science, International Journal of Hydrogen Energy, Journal of Physics: Condensed Matter, Journal of Metal (JOM), Intermetallics, Advanced Engineering Materials, Nuclear Instruments and Methods in Physics Research B, Material Research Express, Journal of Alloys and Compounds, Journal of Physical Chemistry C, Carbon, ACS Applied Materials & Interfaces, Journal of Physical Chemistry Letters, and 2D Materials.

Last update date : 19 May 2020