4 papers
Lattice dynamics and the spectroscopic signatures of H-bond disorder in -AlOOH
Chenxing Luo, Sangjoon Lee, Hongjin Wang +2
Raman and infrared anomalies associated with H-bond symmetrization in -AlOOH, including mode softening and linewidth broadening at 5-10 GPa, occur at significantly lower pressu…
Ab initio electronic conductivity of Fe-bearing post-perovskite
Yihang Peng, Yupei Zhang, Shuai Zhang +5
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio ca…
Ferroelasticity, shear modulus softening, and the tetragonal-cubic transition in davemaoite
Tianqi Wan, Chenxing Luo, Zhen Zhang +2
Davemaoite (Dm), the cubic phase of CaSiO3-perovskite (CaPv), is a major component of the Earth's lower mantle. Understanding its elastic behavior, including its dissolution in bri…
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
Jinzhe Zeng, Duo Zhang, Anyang Peng +44
In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for m…