10 citations · 26 across the 17 of their papers we have counts for
17 papers
Insights into the long-standing controversy over sound velocities in lizardite
Chenxing Luo, Timothy Liao, Hongjin Wang +1
Serpentine minerals are abundant H-bearing phases in the upper mantle and play a central role in water transport in subduction zones. Lizardite is the low-temperature polymorph exp…
LitCurate: A Configuration-Driven AI-Assisted Framework for Scientific Database Construction with an Application to Lower-Mantle Equation-of-State Data
Abin Shakya, Wilson Samuels, Dominica Wilson +4
The growing scientific literature contains decades of experimental and computational results that could support data-driven and physics-based modeling, yet much of this infor- mati…
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
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 pressur…
Assessing foundational atomistic models for iron alloys under Earth's core conditions
Tianqi Wan, Liangrui Wei, Zepeng Wu +2
We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equ…
A quiet quantum revolution in Earth's deep interior
Renata Wentzcovitch, Laura Cobden, Christine Houser +2
The Earth's lower mantle hosts a subtle but pervasive quantum phenomenon: the pressure-induced spin crossover of iron in its dominant minerals, bridgmanite and ferropericlase. In t…
Radial gradient of superionic hydrogen in Earth's inner core
Zepeng Wu, Liangrui Wei, Chen Gao +3
Hydrogen is considered a key light element in Earth's core, yet the thermodynamics of its superionic phase and its distribution in the inner core remain unclear. Here, we compute a…
Tetragonal Fe2O: the stable iron oxide at Earth's core conditions
Junjie Jiang, Zhen Zhang, Tongqi Wen +2
The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO c…
Novel phases in the Fe-Si-O system at terapascal pressures
Nan Huang, Renata M. Wentzcovitch, Zepeng Wu +4
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles…
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…
Spin state of iron in I-42d-type Mg2SiO4 at ultra-high pressures
Tianqi Wan, Yang Sun, Renata M. Wentzcovitch
At extreme pressures of approximately 500 GPa, conditions characteristic of the deep interiors of super-Earths, the combination of NaCl-type MgO and post-perovskite-type MgSiO3 (PP…
Understanding the two-step nucleation of iron at Earth's inner core conditions: a comparative molecular dynamics study
Chen Gao, Kai-Ming Ho, Renata M. Wentzcovitch +1
Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleatio…
The Fe-Ni phase diagram and the Earth's inner core structure
Liangrui Wei, Kai-Ming Ho, Renata M. Wentzcovitch +1
The Fe-Ni alloy is believed to be the main component of Earth's core. Yet, a comprehensive understanding of phase equilibria near the melting point of this alloy under core conditi…
Machine learning potential for serpentines
Hongjin Wang, Chenxing Luo, Renata Wentzcovitch
Serpentines are layered hydrous magnesium silicates (MgOSiOHO) formed through serpentinization, a geochemical process that significantly alters the physical pro…
Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions
Zepeng Wu, Chen Gao, Feng Zhang +4
The superionic state is a phase of matter in which liquid-like ionic mobility coexists with a solid crystalline lattice. Recently identified in Earth's inner core (IC), this state…
Elasticity and acoustic velocities of -AlOOH at extreme conditions: a methodology assessment
Chenxing Luo, Yang Sun, Renata Wentzcovitch
Hydrous phases play a fundamental role in the deep-water cycle on Earth. Understanding their stability and thermoelastic properties is essential for constraining their abundance us…
Fe2+ partitioning in Al-free pyrolite: consequences for seismic velocities and heterogeneities
Jingyi Zhuang, Renata Wentzcovitch
Iron partitioning among the main lower mantle phases, bridgmanite (Bm) and ferropericlase (Fp), has non-monotonic behavior owing to the high-spin to low-spin crossover in ferrous i…