2 papers
cond-mat.mtrl-sci2026
Anharmonic thermodynamics redefines metastability and parent phases in ferroelectric HfO2
Yiheng Shen, Chang Liu, Wei Xie +1
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by densit…
cond-mat.mtrl-sci2025
Decoding lithium's subtle phase stability with a machine learning force field
Yiheng Shen, Wei Xie
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits comp…