Advancements in material science are accelerating technological evolution, driven by initiatives like the Materials Genome Project, which integrates computational and experimental strategies to expedite material discovery. In this work, we focus on the reliability of advanced materials under extreme conditions, a critical area for enhancing their technological applications.

 

Multi-principal component alloys (MPEAs) exhibit remarkable properties under extreme conditions. However, their vast compositional space makes a brute-force exploration of potential alloys prohibitive. We address this challenge by employing a Bayesian approach to explore the oxidation resistance of hundreds of alloys, applying computational techniques to accurately calculate and quantify errors in the melting temperatures of MPEAs, and investigating the compositional biases and short-range order in their nucleation behaviors.

 

Furthermore, we scrutinize the role of wide bandgap semiconductors, which are essential in high-power applications due to their superior breakdown voltage, drift velocity, and sheet charge density. The lack of lattice-matched substrates often results in strained films, which enhances piezoelectric effects crucial for device reliability. Our research advances the prediction of piezoelectric and dielectric responses as influenced by biaxial strain and doping in gallium nitride (GaN). Additionally, we delve into how various common defects affect the formation of trap states, significantly impacting the electronic properties of these materials.

 

These studies offer significant advancements in understanding MPEAs and wide bandgap semiconductors under extreme conditions. We also provide foundational insights for developing robust and efficient materials essential for next-generation applications.