computational materials

Tonghui Su

****@****.*** 281-***-****

EDUCATION BACKGROUND

Rice University, Houston, TX 08/2019 - present

Master of Science, Major in Material Science and NanoEngineering

Overall GPA 3.83/4.0;

Relevant Coursework: Thermodynamics in Materials Science, Computational Materials Modeling, Crystallography & Diffraction, Mechanical Properties of Materials, Physical Properties of Solids. Beihang University, Beijing, China 09/2015 – 06/2019 Bachelor of Science, Major in Material Science and Engineering

Overall GPA 3.61/4.0; Major GPA 3.76/4.0;

Relevant Coursework: Probability Statistics, Linear Algebra, Quantum Mechanics and Statistical Physics, Fundamentals of Physical Metallurgy, Electrochemistry Principle, Fundamentals of Materials Processing.

Awards and Honors

Outstanding graduate award of Beihang University;

3rd Prize in the “Feng Ru Cup” Competiton of Academic and Technological Works, twice; RESEARCH EXPERIENCES

Computational Material Lab, Rice University, Houston, TX. Supervised by Prof. Boris I. Yakobson Graduate Research Assistant

1D Selenium encapsulated in SWCNT and related electronic properties. 08/2020-present Team leader

Calculated phase diagram of the most stable configuration of 1D Selenium nanowire with the change of SWCNT diameter, by Density Functional Theory(DFT) using VASP.

Verified the SWCNT would make linear chain and zigzag configurations mechanically stable and increased the carrier mobility of Se nanowire comparing with previous explored Se nanowire.

Identified the Rashba effect in 3-fold-symmetry Se for the first time and used strain to manipulate the Rashba parameter. Ab-initio prediction of maximum mechanical efficiency of molecular motors 09/2019 - 07/2020 Team member (Manuscript is under revising)

Used Gaussian and VASP to explore the azobenzene as a representative light-driven nanomotor and calculated its quantum yield of photoisomerization process and maximum mechanical efficiency.

Built the 3D potential energy surfaces for the ground and excited states of the trans and cis configurations of azobenzene and identified the minimum energy pathway for the isomerization process.

Calculated the force constant of molecular as the parameter for getting mechanical work efficiency and tested this hypothesis on 2-butene and stilbene.

Substitution of copper atoms into defect-rich MoS2 and their electrocatalytic activity. 06/2018 – 09/2018 Visiting research intern, collaborating with Prof. Ajayan’s group (Published by Nanoscale Advances: 10.1039/d0na01064b)

Calculated the formation energy of different synthesis stoichiometry to prove the validity of the experimental data using VASP and Python scripts. And provided the phase diagram of different chemical potentials to predict the outcome of different synthesis conditions.

Identified the most stable structure of Cu substituted MoS2 (Mo:S: Cu=1:1.5:0.5) to provide microstructure and tested the Raman Frequency in theory to explain the shift in Raman peak due to Cu substitution. International Multidisciplinary Science Lab, Beihang University, Beijing, China. Supervised by Prof. Qianfan Zhang Research on HER and NRR catalyst properties of phosphorene and borophene 08/2017 – 06/2019 Undergraduate Research Assistant (Manuscript is under revising)

Calculated Gibbs free energy and tested the energy barrier of hydrogen atom absorbing on different metal with phosphorene and borophene, by Density Functional Theory (DFT) using Material Studio and VASP.

Used D-band center theory and Bader Charge analysis to explain the performance of HER/NRR catalyst. PROFESSIONAL SKILLS

Programming Languages Python/Mathmatica

Scientific Software Material Studio/VASP/Gaussian/Alloy Theoretic Automated Toolkit (ATAT)/MS Office

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