4 papers
Extending SLUSCHI for Automated Diffusion Calculations
Qi-Jun Hong, Qing Chen, Ligen Wang +6
We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principl…
Structure and stability of 7:3 rare earth oxide-phosphates: a combined ab initio and experimental study
Ligen Wang, Konrad Burkmann, Sergey V. Ushakov +9
Rare earth oxide-phosphates (REOPs) form a largely unexplored family of refractory lanthanides and yttrium compounds with general formula RExOy(PO4)z. They are of interest for appl…
Computational investigation of formation enthalpies and phase stability for rare earth oxyphosphates
Edric X. Wang, Ligen Wang, Qi-Jun Hong
Rare earth phosphates have garnered significant interest due to their versatile properties, including high chemical stability, thermal resistance, luminescence, and the ability to…
Accelerating material melting temperature predictions by implementing machine learning potentials in the SLUSCHI package
Audrey CampBell, Ligen Wang, Qi-Jun Hong
The SLUSCHI (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) automated package, with interface to the first-principles code VASP (Vienna Ab initio Simulation…