Associate Professor Chuanhui Zhang

Keywords:Computational Physics


Chuan-Hui Zhang is a computational material science-worker who working in the fields of alloy, surface and interface systems. He received a PhD in condensed matter physics from University of Science and Technology Beijing (USTB) in 2013. Now he works at National Center for Materials Service Safety (NCMS) of USTB to be an associate professor. He is interested in the mechanism of metal surface/interface corrosion and the development of classic force-field, and do the simulation by first-principles, molecular dynamics and other atomic calculations.

l  Main Projects

- Project 1” Fundamental Research Funds for the Central Universities”, “Construction and application of interfacial inversion potential of metal/oxide film”, total fund 200000 RMB, 2018-2020

- Project 2” National Natural Science Foundation of China”, “Multiscale study on low temperature fracture mechanism of coupled interface of asphalt based on phase field method/molecular dynamics simulation”, total fund 230000 RMB, 2018-2020

- Project 3” National Natural Science Foundation of China”, “Atomic simulation of the microscopic breakdown mechanism of Al2O3 film under Cl ion solution”, total fund 230000 RMB, 2015-2018

- Project 4” Chinese Postdoctoral Science Foundation”, “The atomic simulation of the growth of Ni-P nanoparticles”, total fund 50000 RMB, 2014-2016

l  Main Contributions

- Contribution 1: Comparative study the perfect surface, point-defect surface, step-defect surface, layer-defect surface of Al2O3 film with water molecules and chloride ions. Discuss the coadsorption micro-mechanism on the reaction and erosion of the surfaces. Explore the relationship of defect types, coverage and adsorption species.


- Contribution 2Develop the Chen-Mobius inversion embedded atom method (LI-EAM) for 27 pure metals and Al-based, Ti-based, Ni-based compounds. Make potential to be transferable and concision. Study the mechanical properties of Al-based intermetallics and high-temperature alloys. Find the ductile materials in these alloys.



- Contribution 3Design the silicon-based nano-material, develop the novel encapsulated silicene-like nanotubes, and simulate the structural stability and magnetism by first principles calculations.



l  Publications

1.       Chuan-Hui Zhang, Bao Chen, Ying Jin, Dong-Bai Sun, A DFT study on the failure mechanism of Al2O3 film by various point defects in solution, Chemical Physics, 2018, 504: 48-56.

2.       Chuan-Hui Zhang, Bao Chen, Dong-Bai Sun, A DFT study of H2O dissociation on metal-precovered Fe (100) surface, Surface and Interface Analysis, 2018, 50: 420-429.

3.       Chuan-Hui Zhang, Bao Chen, Ying Jin, Dong-Bai Sun, First-principles modeling of layer-defect of Al2O3 surface eroded by H2O and Cl-, Journal of Physics and Chemistry of Solids, 2017, 110: 129-135.

4.       Chuan-Hui Zhang, Ying Wang, Dong-Bai Sun, The molecular dynamics simulation on the mechanical properties of Ni glass with external pressure, International Journal of Modern Physics B, 2017, 31: 1750138.

5.       Chuan-Hui Zhang, Min Liu, Ying Jin, Dong-Bai Sun, The corrosive influence of chloride ions preference adsorption on a-Al2O3(0001) surface, Applied Surface Science, 2015, 347: 386-391.

6.       Santao Qi, Chuan-Hui Zhang, Bao Chen, Jiang Shen, Nanxian Chen, First-principles study on the ferromagnetic half-metallic Mn2FeAs alloy, Journal of Solid State Chemistry, 2015, 225: 8-12.

7.       Chuan-Hui Zhang, Shuo Huang, Jiang Shen, Nan-Xian Chen, Structural and mechanical properties of Fe-Al compounds: An atomistic study by EAM simulation, Intermetallics, 2014, 52: 86-91.

8.       Shuo Huang, Chuan-Hui Zhang, Rui-Zi Li, Jiang Shen, Nan-Xian Chen, Site preference and alloying effect on elastic properties of ternary B2 RuAl-based alloys, Intermetallics, 2014, 51: 24-29.

9.       Chuan-Hui Zhang, Shuo Huang, Jiang Shen, Nan-Xian Chen, Atomistic modeling of Co-Al compounds, Journal of Materials Research, 2013, 28: 2720-2727.

10.    Chuan-Hui Zhang, Qiong Ran, Jiang Shen, Structural stability of silicene-like nanotubes, Computer Physics Communications, 2012, 183: 30-33.

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