Publications

Selected papers and publication links from Xie Lab. The complete and most current record is maintained on Google Scholar.

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Selected papers

Selected recent work

The entries below highlight recent representative work and link out to the publisher record where available.

2026

Anharmonic Thermodynamics Redefines Metastability and Parent Phases in Ferroelectric HfO2

Yiheng Shen, Chang Liu, Wei Xie*, and Wei Ren*. The Journal of Physical Chemistry Letters, 17(12), 3492-3498.

This work develops a machine-learning force field and self-consistent phonon thermodynamic calculations for HfO2, showing that anharmonicity changes predicted ferroelectric phase metastability and parent-phase behavior.

DOI arXiv Code and data

2025

Decoding lithium's subtle phase stability with a machine learning force field

Yiheng Shen and Wei Xie*. Journal of Materials Chemistry A, 13(10), 7119-7124.

This work uses a machine-learning force field to resolve the subtle finite-temperature phase stability of lithium, connecting atomistic dynamics with thermodynamic free-energy differences that are difficult to capture directly.

DOI arXiv Code and data

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