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cond-mat.mtrl-sci2026
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
cond-mat.mtrl-sci2026
Interface-dependent Phase Transitions and Ultrafast Hydrogen Superionic Diffusion of H2O Ice
Pengfei Hou, Yumiao Tian, Zifeng Liu +5
High-pressure experiments using diamond anvils have revealed novel properties and phase behavior of H2O under extreme conditions. When contained in diamond-anvil cells, the H2O sam…
cond-mat.mtrl-sci2025
Observation of molecular and polymeric nitrogen stuffed NaCl ionic layers
Ping Ning, Yifan Tian, Guangtao Liu +5
Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without prefer…