The objective of this opportunity is to explore the role of defects in structural materials and how they could be manipulated to yield certain behavior. We intend to explore the thermodynamics local to defects and develop local "defect phase diagrams" to include effects such as segregation and local precipitate formation. A correlation between local defect configurations and material-related properties and behaviors will be explored. Developing such structure-property relations is key. Furthermore, kinetics near defects will also be studied and the effects of the nature and distribution of defects on kinetic processes (such as oxidation or the propagation of a shock wave) will also be studied. It is believed that enhancing our knowledge regarding these phenomena will allow for the fine-tuning of defects to design next-generation structural materials with enhanced performance.

1. Korte-Kerzel, S., et al. (2021). Defect phases – thermodynamics and impact on material properties. International Materials Reviews, 67(1), 89–117. 

2. Feng, X., Zhang, S., Liu, P., and Kuang, W. (2023). The structure dependence of grain boundary passivation of Alloy 690 in high temperature water. Acta Materialia, 261, 119368.

3. Wang, L., et al. (2019). Orientation and grain-boundary dependence of shock-induced plasticity and transformation in nanocrystalline Ti. Physical Review B, 99(17), 174103. 

  

key words

Density Functional Theory; Molecular Dynamics; Atomistic Simulations; kinetic Monte Carlo; Mathematical Modeling; Machine Learning; Defects;

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral and Senior applicants