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Keyword: high-pressure phase behavior ×Clear all

2 claims from 1 paper

1. Earth and Planetary Sciences › High-pressure geophysics and materials

   Phase diagram and global structure search of bismuth using machine learning potential

   Yang, Zhu, Shi et al. · The Journal of Chemical Physics · 2026

   The authors built a machine learning potential for bismuth and used it with structure search and molecular dynamics to map its high-pressure, high-temperature phases, predicting a new competitive phase.

   Unchecked2 claims
   Show 2 claims

   1. UncheckedCalculated bismuth solid–solid phase boundaries and melting line up to 4 GPa agree well with earlier experimental results, according to the authors.“The calculated solid–solid phase boundaries and solid–liquid coexistence line up to 4 GPa show good agreement with previous experimental results.”
   2. UncheckedThe authors predict a new bismuth phase, P42/mnm, that is dynamically stable near 2 GPa and has free energy comparable to the known C2/m phase near melting.“Furthermore, we predict a new competitive phase of Bi with P42/mnm symmetry, which is dynamically stable around 2 GPa and competitive at free energy with the known phase C2/m near the melting line.”