Bio

I am currently a postdoctoral researcher at Columbia University, following a Hess Postdoctoral Fellowship at Princeton University from 2024–2025.

I received my PhD from Columbia University in 2024, where I worked with Professor Renata Wentzcovitch. I earned my bachelor’s degree from Nanjing University in 2017.

Research Focus

My research lies at the intersection of mineral physics, computational materials science, and geophysics. I combine ab initio calculations, deep-learning molecular dynamics, and thermodynamic modeling to study Earth-forming materials at high pressures and temperatures. I use these mineral-scale insights to understand how compositional and thermal heterogeneity shapes the thermochemical structure of the lower mantle.

Hydrogen-bond disordering in δ-AlOOH

δ-AlOOH is a high-pressure mineral with a wide stability field. This study investigate the effect of pressure on the hydrogen-bond disorder in δ-AlOOH. Our study suggests the disorder and tunneling of those hydrogen bonds are connected with observed anormalies in earlier experimental and computational studies.

• C. Luo, K. Umemoto, and R. M. Wentzcovitch, Ab Initio Investigation of H-Bond Disordering in δ-AlOOH, Phys. Rev. Research 4, 023223 (2022). [preprint]
• C. Luo, Y. Sun, and R. M. Wentzcovitch, Probing the state of hydrogen in δ-AlOOH at mantle conditions with machine learning potential, Phys. Rev. Research 6, 013292 (2024). [preprint]
• C. Luo, Y. Sun, and R. M. Wentzcovitch, Elasticity and acoustic velocities of δ-AlOOH at extreme conditions: A methodology assessment, Phys. Rev. Materials 8, 103601 (2024). [preprint]
• C. Luo, S. Lee, H. Wang, Z. Zhang, and R. M. Wentzcovitch, Lattice dynamics and the spectroscopic signatures of H-bond disorder in δ-AlOOH, arXiv:2606.14590 (2026).

Molecular-dynamics simulations of hydrous phases based on deep-learning potential

Deep-learning potentials enable us to perform large-scale molecular dynamics on GPU-accelerated machines with ab initio acuracy. Using these advanced technique, we study various properties that are unique to these hydrous phases (ongoing).

• J. Zeng et al., DeePMD-Kit v2: A Software Package for Deep Potential Models, The Journal of Chemical Physics (2023). [preprint]

Thermoelasticity

This study introduces the cij Python package. This package implements the SAM-C_ij formalism that computes the elastic properties of solids under mantle pressure and temperature.

• C. Luo, X. Deng, W. Wang, G. Shukla, Z. Wu, and R. M. Wentzcovitch, Cij: A Python Code for Quasiharmonic Thermoelasticity, Computer Physics Communications (2021). [preprint]

Third-order elastic constants

This study investigates the change in second-order elastic constants under induced stress / strain. Our results show the changes in second-order elastic constants are connected with third-order elastic constants and pressure derivative of second-order elastic constants.

• C. Luo, J. Tromp, and R. Wentzcovitch, Ab initio calculations of the third-order elastic coefficients, Physical Review B (2022). [preprint]

Physical properties of sheet-hydrous minerals

Sheet hydrous minerals are abundant in subduction zones, they exhibit significant anisotropies.

• X. Deng, C. Luo, R. Wentzcovitch, G.A. Abers, Z. Wu, Elastic anisotropy of lizardite at subduction zone conditions, Geophysical Research Letters (2022) [preprint]
• H. Wang, C. Luo, and R. M. Wentzcovitch, Machine learning potential for serpentines, Journal of Geophysical Research: Machine Learning and Computation 1, e2024JH000434 (2024).
• H. Wang, C. Luo, and R. M. Wentzcovitch, Ab initio study of the stability and elasticity of brucite, Phys. Rev. B 109, 214103 (2024). [preprint]

Other work

VLab’s Rock property calculator Frontend for Abers & Hacker (2016)’s MATLAB code, as part of VLab’s website.

Phase diagram calculator The phdg Python code computes phase diagram vs. pressure and temperature based on qha’s Gibbs free enengy results.

The qha code The qha Python package employs the quasi-harmonic approximation (QHA) to compute the thermodynamic properties of crystalline materials at finite pressure and temperature.