Research Themes

I. Phase Stability

1. First-principles alloy theory based on cluster expansions

“First-principles investigation of the phase stability and early stages of precipitation in Mg-Sn alloys”
Phys. Rev. Mat. 4, 013606 (2020) DOI: 10.1103/PHYSREVMATERIALS.4.013606

"Crystal structure and stability of phases in Mg-Zn alloys: A comprehensive first-principles study"
Acta Mater. 242 (2023) 118443. DOI: 10.1016/J.ACTAMAT.2022.118443

“Generalization of the mixed space cluster expansion method for arbitrary lattices​”
npj Comput. Mater. 9, 75 (2023) DOI: 10.1038/S41524-023-01029-0

2. CVM-CALPHAD method with chemical short-range order

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 DOI: 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. DOI: 10.1016/J.SCRIPTAMAT.2022.114744

“Revisited precipitation process in dilute Mg-Ca-Zn alloys”
Acta Mater. 257 (2023) 119072 DOI: 10.1016/J.ACTAMAT.2023.119072

3. Nucleation theory

III. Corrosion

1. Nonequilibrium thermodynamic modeling of corrosion

2. High-temperature corrosion

“A thermodynamic approach to guide reactive element doping: Hf additions to NiCrAl”
Oxid. Met. 87 (2017) 297-310 DOI: 10.1007/S11085-016-9706-0

"Thermodynamic modeling of the Ta-O system"
CALPHAD 76 (2022) 102391. DOI: 10.1016/J.CALPHAD.2022.102391

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 DOI: 10.1038/S41529-020-00141-6

"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 DOI: 10.5006/3917