Anharmonic lattice dynamics of bcc sodium under high pressures
Literature Information
Shasha Li, Chen Wang, Yue Chen
Phonon–phonon coupling in body centered cubic (bcc) sodium is studied from first-principles to investigate its anharmonic lattice dynamics under high pressures. The renormalization of the phonon frequencies of the transverse acoustic (TA) modes along the Γ–N direction is found to be distinctly different compared with other phonon modes. We find that these TA modes firstly stiffen with increasing external pressure below 30 GPa; however, at higher pressures, these TA modes exhibit a nonmonotonic behavior and soften unexpectedly. When further taking into account the phonon coupling effects, these TA modes stiffen with increasing temperature. The competing effects of the pressure-induced softening and the temperature-induced stiffening of these TA modes may be related to the anomalous melting behavior of sodium under high pressures.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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