66 citations · 149 across the 5 of their papers we have counts for
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Combined ab initio and empirical model of the thermal conductivity of uranium, uranium-zirconium, and uranium-molybdenum
Shuxiang Zhou, Ryan Jacobs, Wei Xie +3
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based mo…
CALPHAD modeling and ab initio calculations of the Np-U-Zr system
Wei Xie, Dane Morgan
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is de…
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Tam Mayeshiba, Henry Wu, Thomas Angsten +5
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best pract…
Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (LaSr)MO (M = Co, Ni, Cu)
Wei Xie, Yueh-Lin Lee, Yang Shao-Horn +1
Stability of oxygen point defects in Ruddlesden-Popper oxides (LaSr)MO (M = Co, Ni, Cu) is studied with density functional theory calculations to de…
Applicability of DFT + U to U metal and U-Zr alloy
Wei Xie, Chris A. Marianetti, Dane Morgan
In the Letter [J. Nucl. Mater. 444, 356 (2014)] and Comment [Phys Rev B 90, 157101 (2014)], Soderlind et al. argue that 1) DFT based on GGA already models U metal and U-Zr alloy ac…