Hui Sun Email & Phone Number

Texas, United States

Texas, United States

University Park, Pennsylvania, United States

– Modified pymatgen to automatically generate the desired structures including different types of configurations like SQS(Special Quasi-random Structures) for Density Functional Theory (DFT) and Machine Learning (ML) calculations, allowing for further high-throughput DFT and ML calculations.– Implemented the ionic model and the Pourbaix diagram (Potential vs. pH diagram) into PyCalphad (a Pythonbased user tool for a computational engine to do thermodynamic calculations), which first introduced the combination of CALPHAD method and DFT results from pymatgen into the predictions of the Pourbaix diagram.– Developed a function to optimize site occupancy through Markov chain Monte Carlo (MCMC) in ESPEI (a highthroughput framework based on Python for thermodynamic modeling for the multi-component system), firstly allowing uncertainty quantification for modeling site occupancy.– Utilized DFT-based first-principles calculations and Ab Initio Molecular Dynamics (AIMD) calculations via the quasiharmonic approach at both 0 K and finite temperatures with VASP to calculate thermodynamic properties as temperature and pressure-dependent parameters for alloys and compounds.– Developed and maintained a python-based open-sourced software (feasibility map) to design functionally graded, additively manufactured alloys using simulations tools like Thermo_Calc and PyCalphad for both LPBF (laser powder bed fusion) and DED (directed energy deposition) processes, increasing around 20% accuracy of the predictions of the formation of detrimental TCP phases and enabling the design of crack free alloys.– Research projects:◦ Designing and fabricating the additively manufactured functionally graded materials through DED process from SS316 to IN625, and from Ti-6Al-4V to Invar (FeNi36).◦ Developing a multi-scale computational platform for predictive modeling of corrosion in Al-Steel joints.

Evanston, Illinois, United States

– Implemented PyCalphad as a computational engine in ICMD for parallel thermodynamic calculations, resulting in up to 50% reduction in running time and improved efficiency.– Tested and utilized a new platform (ICMD) for high-throughput computational workflow to design high performance materials, employing various computational tools such as Thermo-Calc, Pandat, and PyCalphad.– Developed a high-performance model in ICMD to calculate the interfacial energy based on thermodynamic results, enabling accurate predictions for interfacial properties in materials.

Melbourne, Victoria, Australia

– Developed doped metal halide perovskite nanocrystals using various organic ligands, such as oleic acid (OA) and oleylamine (OLA).– Demonstrated that the addition of OLA caused a redshift of over 150 nm in the photoluminescence emission of the lead halide perovskite nanocrystals by examining the optical, structural, and electronic properties of these doped nanocrystals.– Conducted XRD, SEM, and TEM characterization analyses, concluding that the change in organic ligands was the reason for the observed redshift

Changsha, Hunan, China

– Characterized the distribution of Ni using an optical microscope, showing that Ni is distributed evenly into the Zinc-based alloys.– Measured the creep-resistant and polarization curve of the samples, proving around 10% increases in the creepresistant due to the addition of Ni into Zinc-based alloys.

Doctor Of Philosophy - Phd, Materials Science And Engineering

Exchange Student, Materials Science And Engineering

Bachelor'S Degree, Materials Science And Engineering