most citedNeuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport

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cond-mat.mtrl-sci2021★ 2 cited

Negative linear compressibility and unusual dynamic behaviors of NaB3

Xin-Ling He, Shu-Ning Pan, Yue Chen +7

First-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at about 16 GPa, accompanie…