Research Themes
I. Phase Stability
1. First-principles alloy theory based on cluster expansions
“Generalization of the mixed space cluster expansion method for arbitrary lattices”
npj Comput. Mater. 9, 75 (2023) https://doi.org/10.1038/s41524-023-01029-0
"Crystal structure and stability of phases in Mg-Zn alloys: A comprehensive first-principles study"
Acta Mater. 242 (2023) 118443. http://doi.org/10.1016/j.actamat.2022.118443
“First-principles investigation of the phase stability and early stages of precipitation in Mg-Sn alloys”
Phys. Rev. Mat. 4, 013606 (2020) https://doi.org/10.1103/PhysRevMaterials.4.013606
2. CVM-CALPHAD method with chemical short-range order
"A cluster-based computational thermodynamics framework with intrinsic chemical short-range order: Part I. Configurational contribution"
Acta Mater. 277 (2024) 120138 https://doi.org/10.1016/j.actamat.2024.120138
II. Phase Transformation
1. Prediction of diffusion coefficients
“Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study”
Acta Mater. 103 (2016) 573-586 https://doi.org/10.1016/j.actamat.2015.10.010
2. Early-stage precipitation in alloys
"Atomic structures of ordered monolayer GP zones in Mg-Zn-X (X= Ca, Nd) systems"
Scripta Mater. 216 (2022) 114744. https://doi.org/10.1016/j.scriptamat.2022.114744
“Revisited precipitation process in dilute Mg-Ca-Zn alloys”
Acta Mater. 257 (2023) 119072 https://doi.org/10.1016/j.actamat.2023.119072
3. Nucleation theory
III. Corrosion
1. Nonequilibrium thermodynamic modeling of corrosion
2. High-temperature corrosion
"Opportunities for novel refractory alloy thermal/environmental barrier coatings using multicomponent rare earth oxides"
Scripta Mater. 251 (2024) 116206 https://doi.org/10.1016/j.scriptamat.2024.116206
"Thermodynamic modeling of the Hf-Ta-O system for the design of oxidation resistant HfC-TaC ceramics"
Open Ceramics 19 (2024) 100618 https://doi.org/10.1016/j.oceram.2024.100618
“A thermodynamic approach to guide reactive element doping: Hf additions to NiCrAl”
Oxid. Met. 87 (2017) 297-310 https://doi.org/10.1007/s11085-016-9706-0
3. Aqueous (electrochemical) corrosion
"Potential-pH diagrams considering complex oxide solution phases for understanding aqueous corrosion of multi-principal element alloys"
npj Mater Degrad 4 (2020) 35 http://doi.org/10.1038/s41529-020-00141-6
"Formation and long-time exposure aging of oxides on Ni-Cr and Ni-Cr-X (X=Mo, W) alloys in acidic chloride solutions: Ramifications towards corrosion resistance"
Applied Surface Science 661 (2024) 159998 https://doi.org/10.1016/j.apsusc.2024.159998
"Thermodynamic probability analysis of the effects of Rb on the corrosion susceptibility of Cr-containing steels for nuclear materials canisters"
CORROSION 77(12) (2021) 1344-1353 https://doi.org/10.5006/3917