Yifeng Wu Email & Phone Number

Austin, Texas, United States

Job Responsibilities:1. Participating in solving complex research and product development problems in close collaboration with client researchers and business leaders2. Developing data-driven models, artificial intelligence-based decision-support tools, and automate data analysis procedures3. Assembling these components into web-based software solutions involving GUIs, 2D and 3D graphics, and cloud computing in a dynamic team-based environment4. Traveling internationally to customer sites and work outside normal working hours if necessary to keep in close contact with team members and international clients

Raleigh, North Carolina, United States

Zinc Selenide (ZnSe):1. Pioneered the exploration of point defects in zinc selenide for quantum information applications through density functional theory calculations with hybrid functional.2. Calculated, analyzed, and visualized defect formation energies so as to summarize and navigate the point defects with the highest likelihood of formation.3. Performed optical signature calculations and implemented the Fermi's golden rule to simulate and predict the optical transition lineshapes of point defects.4. Exploited big data techniques to manage the point defect databases of zinc selenide that were extracted, transformed, and loaded for thermodynamic simulations.

Raleigh, North Carolina, United States

Perovskite Ceramics:1. Developed an advanced model combining first principles and finite element calculations to simulate the grain boundary effects on defect chemistry in perovskites.2. Formulated the defect chemistry with above bandgap illumination under the framework of Shockley-Read-Hall generation-recombination theory.3. Quantified the temporal and spatial evolution of defects and the corresponding color change in perovskite ceramics during d.c. electrodegradation.High-Entropy Alloys:1. Assessed the magnetoelastic effects in transition metal-based high-entropy alloys via the couplings of magnetic fluctuations and lattice vibrations from the Debye model.2. Combined density functional theory, linear regression, and thermodynamic simulation to accelerate prediction of chemical ordering in high-entropy alloys.3. Developed a Gaussian process regression-based active learning model to accelerate first principles optimization, design, and discovery of advanced high-entropy alloys.4. Examined the architecture and activation functions of regular neural network for the inverse design of high-entropy alloys to navigate the alloy composition given a set of desired properties.5. Applied the developed models to actual high-entropy alloy systems, demonstrated the consistencies between the simulated results and experimental measurements, and provided insights into the compositional design.

Nanjing, Jiangsu, China

Magnesium Alloys:1. Examined systematically the Suzuki effect (elemental segregation to stacking faults) of thirteen most common alloying elements in magnesium alloys.2. Simulated Suzuki effect in different stacking-fault structures in a hexagonal close-packed system, and identified an almost universal Suzuki effect in magnesium alloys that is independent on the alloying elements.3. Surveyed the generalized stacking-fault energies of magnesium alloys doped with these thirteen elements through the nudged elastic band theory calculations.Silicene (A 2D Allotrope of Si):1. Discovered, examined, and proposed two design strategies to adjust the electronic bandgap of silicene. One is through the construction of heterostructures and the other the external electric and strain fields.2. Identified the atomic configurations of vacancy clusters, extended line defects, and di-adatoms in silicene, and calculated their band diagrams and formation energies.3. Analyzed the thermal stability of vacancy clusters by ab initio molecular dynamics and found that small vacancy clusters coalesced.

Doctor Of Philosophy - Phd, Materials Science And Engineering, 3.9/4.0

Bachelor Of Science - Bs, Materials Science And Engineering, 3.0/4.0

High School Diploma, Physical Sciences