arXiv subjects

Shunqing Wu

Publications and source records attributed to Shunqing Wu.

At least 19 recordsLinked to original sources

arXiv2026

Radial gradient of superionic hydrogen in Earth's inner core

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 ab initio Gibbs free energies for liquid and superionic hcp and bcc Fe-H phases and construct the superionic-liquid phase diagram over pressure-temperature conditions relevant to the Earth's inner core. We find that phase diagrams at different inner-core pressures collapse when temperatures are scaled by the melting temperature of pure iron, indicating that solid-liquid partitioning is controlled primarily by a reduced temperature relative to iron melting and is weakly sensitive to pressure. This scaling relation further reconciles previously reported discrepancies in partition coefficients among theoretical studies and yields good agreement with available experimental data at low pressures. By applying thermochemical constraints, our free-energy results reveal a radial hydrogen gradient within the inner core. These results demonstrate that compositional gradients of superionic hydrogen in the inner core emerge naturally from equilibrium thermodynamics and suggest a general mechanism governing the depth-dependent distribution of light elements within Earth's inner core.

physics.geo-ph↗

arXiv2026

Novel phases in the Fe-Si-O system at terapascal pressures

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. Using a combination of crystal-structure prediction and ab initio calculations, we identify three ternary compounds stable near 1 TPa: P3 FeSiO4, P3 Fe4Si5O18, and P-3 FeSi2O6. The first two phases are thermodynamically stable at low temperatures, whereas P-3 FeSi2O6 becomes favored above approximately 2000 K. All three are metallic, paramagnetic, and adopt pseudo-binary arrangements derived from the FeO2 and SiO2 end-member structures. Their crystal structures emerge through substitutions of Fe for Si in Fe2P-type SiO2 or of Si for Fe in Pnma-type FeO2, the stable elemental oxides at ~1 TPa. This structural continuity suggests that Fe preferentially substitutes for Si in the canonical Mg-silicates expected at TPa pressures. Notably, these new pseudo-binaries accommodate Fe in six- and nine-fold coordination, in contrast to the eight-fold cubic coordination found in FeO at similar pressures. The thermodynamic conditions under which these phases form from FeO2 and SiO2 mixtures are clarified through quasi-harmonic free-energy calculations. These phases imply a fundamentally different pattern of Fe incorporation into Mg-silicates at TPa pressures compared with that inferred for Earth's mantle, i.e., mainly [Fe]Mg. Their stability may trigger silicate dissociation into oxides ((Mg,Fe)2(Si,Fe)O4 -> 2(Mg,Fe)O + (Si,Fe)O2) at pressures below ~3 TPa, as expected in the Mg-Si-O system, with the extent of dissociation governed by iron content.

cond-mat.mtrl-sci↗

arXiv2025

Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions

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 has attracted considerable attention for its unique kinetic behavior and geophysical implications. However, the ab initio phase diagram describing the equilibrium between the superionic phase and the liquid solution under core conditions remains largely unexplored. Here, we present a thermodynamic approach to compute the Gibbs free energy and construct the ab initio superionic-liquid phase diagram for the Fe1-xOx system under IC conditions. We find that oxygen forms superionic states in both hcp and bcc Fe phases, with a pronounced influence on cooperative diffusion of iron in the bcc lattice. The stability fields of these superionic phases are sensitive to oxygen stoichiometry. The presence of superionic states leads to a higher oxygen concentration in the IC than previously estimated. Our work establishes a framework for investigating superionic-liquid equilibria under extreme conditions.

physics.geo-ph↗

arXiv2025

Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels

Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in Li3Fe8B8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in Li3Fe8B8 can be explained by the Frenkel-Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of Li3Fe8B8 make it a promising conductive additive for battery materials. Its itinerant ferromagnetism also offers a platform for exploring correlated-electron magnetism and spin-dependent phenomena.

cond-mat.mtrl-sci↗

arXiv2025

Direct synthesis of single-crystal bilayer graphene on dielectric substrate

The growth of high-quality Bernal-stacked bilayer graphene (BLG) directly on dielectric substrates is crucial for electronic and optoelectronic applications, but there are still challenges such as poor quality, uncontrollable thickness and polycrystalline films. In this work, a novel method to grow high-quality and single-crystalline BLG directly on various dielectric substrates (SiO2/Si, sapphire, and quartz) was demonstrated. Single-crystalline monolayer graphene was applied as a seeding layer to facilitate the homo-epitaxial synthesis of single-crystalline BLG directly on insulating substrates. The Cu nano-powders (Cu NPs) with nanostructure and high surface-area were used as the remote catalysis to provide long-lasting catalytic activity during the graphene growth. The TEM results confirm the single-crystalline nature of the BLG domains, which validates the superiority of the homo-epitaxial growth technique. The as-grown BLG show comparable quality with the CVD-grown BLG on metal surface. Field-effect transistors directly fabricated on the as-grown BLG/SiO2/Si showed a room temperature carrier mobility as high as 2297cm2/Vs.

cond-mat.mtrl-sci↗

arXiv2025

Effect of Doping on the phase stability and Superconductivity in LaH10

We present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH10 structure. Most doping elements were found to induce softening of phonon modes, enhancing electron-phonon coupling and improving critical superconducting temperature while weakening dynamical stability. Unlike these dopants, Ce was found to extend the range of dynamical stability for LaH10 by eliminating the van Hove singularity near the Fermi level. The doped compound, La0.75Ce0.25H10, maintains high-temperature superconductivity. We also demonstrate that different Ce doping configurations in the LaH10 structure have a minimal effect on energetic stability and electron-phonon coupling strength. Our findings suggest that Ce is a promising dopant to stabilize LaH10 at lower pressures while preserving its high-temperature superconductivity.

cond-mat.supr-con↗

arXiv2024

Computational electron-phonon superconductivity: from theoretical physics to material science

The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex mechanisms that are difficult to analyze and compute. In contrast, the traditional electron-phonon coupling (EPC) mechanism facilitated the practical realization of superconductivity in metallic hydrogen. Since 2015, the discovery of new hydrogen compounds has shown that EPC can enable room-temperature superconductivity under high pressures, driving extensive research. Advances in computational capabilities, especially exascale computing, now allow for the exploration of millions of materials. This paper reviews newly predicted superconducting systems in 2023-2024, focusing on hydrides, boron-carbon systems, and compounds with nitrogen, carbon, and pure metals. Although many computationally predicted high-Tc superconductors were not experimentally confirmed, some low-temperature superconductors were successfully synthesized. This paper provides a review of these developments and future research directions.

cond-mat.mtrl-sci↗

arXiv2024

High-throughput screening for boride superconductors

A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to evaluate the superconducting properties quickly. 23 stable candidates are identified from the screening. For almost all found binary compounds, the superconductivity was obtained earlier experimentally or computationally. For ternary borides, previous studies are very limited. Our extensive search among ternary systems confirmed superconductivity in known systems and found several new compounds. Among these discovered superconducting ternary borides, Ta(MoB)$_2$ shows the highest superconducting temperature of ~12K. Most predicted compounds were synthesized previously; therefore, our predictions can be examined experimentally. Our work also demonstrates that the boride systems can have diverse structural motifs that lead to superconductivity.

cond-mat.mtrl-sci↗

arXiv2024

Melting Temperature of Iron Under the Earth's Inner Core Condition from Deep Machine Learning

Constraining the melting temperature of iron under Earth's inner core conditions is crucial for understanding core dynamics and planetary evolution. Here, we develop a deep potential (DP) model for iron that explicitly incorporates electronic entropy contributions governing thermodynamics under Earth's core conditions. Extensive benchmarking demonstrates the DP's high fidelity across relevant iron phases and extreme pressure and temperature conditions. Through thermodynamic integration and direct solid-liquid coexistence simulations, the DP predicts melting temperatures for iron at the inner core boundary, consistent with previous \textit{ab initio} results. This resolves the previous discrepancy of iron's melting temperature at ICB between the DP model and \textit{ab initio} calculation and suggests the crucial contribution of electronic entropy. Our work provides insights into machine learning melting behavior of iron under core conditions and provides the basis for future development of binary or ternary DP models for iron and other elements in the core.

physics.geo-ph↗

arXiv2024

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH$_6$ octahedra

Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon interactions in X$_2$MH$_6$ compounds (X = Li, Na, Mg, Al, K, Ca, Ga, Rb, Sr, and In; M are $3d$, $4d$, and $5d$ transition metals). These compounds have a cubic structure featuring an MH$_6$ octahedron motif. Our screening calculations suggest that 26 compounds exhibit dynamic stability and strong electron-phonon coupling. Among these 26 compounds, Mg$_2$RhH$_6$, Mg$_2$IrH$_6$, Al$_2$MnH$_6$, and Li$_2$CuH$_6$ show promising energetic stability and $T_c$ of more than 50 K at ambient pressure. This study underscores promising high-$T_c$ compounds at ambient pressure with distinctive MH$_6$ motifs.

cond-mat.mtrl-sci↗

arXiv2024

Deep-learning-based prediction of the tetragonal$\rightarrow$cubic transition in davemaoite

Davemaoite, i.e., $CaSiO_3$ perovskite (CaPv), is the third most abundant phase in the lower mantle and exhibits a tetragonal-cubic phase transition at high pressures and temperatures. The phase boundary in CaPv has recently been proposed to be close to the cold slab adiabatic and cause mid-mantle seismic wave speed anomalies (Thomson et al., Nature 572, 643, 2019). In this study, we utilized accurate deep-learning-based simulations and thermodynamic integration techniques to compute free energies at temperatures ranging from 300 to 3,000 K and pressures up to 130 GPa. Our results indicate that CaPv exhibits a single cubic phase throughout lower-mantle conditions. This suggests that the phase diagram proposed by Thomson et al. requires revision, and mid-mantle seismic anomalies are likely attributable to other mechanisms.

physics.geo-ph↗

arXiv2023

Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening

Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional superconductor of LiB3C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron-phonon interaction, we find that ternary compounds like CaB3C, SrB3C, TiB3C, and VB3C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have Tc < 31 K at moderate pressures. Our study demonstrates that fast screening of superconductivity by calculating zone-center electron-phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.

cond-mat.supr-con↗

arXiv2023

Effect of nitrogen doping and pressure on the stability of LuH$_3$

The report on the near-ambient superconductivity in a nitrogen-doped lutetium hydride has stimulated great interest in this material (Dasenbrock-Gammon et al. 2023). While its superconductivity is still a subject of debate, the structure of the claimed cubic phase remains uncertain. In this work, we study the effect of nitrogen doping and pressure on the energetic and dynamic stability of cubic LuH3. Our findings indicate that both pressure and nitrogen doping can enhance the stability of the cubic LuH3 phase. We propose a Lu8H21N structure that exhibits stable phonon, reasonable thermodynamic stability at 1 GPa, and a similar XRD pattern to the experimental data. However, we do not observe electron-phonon coupling in the zone-center phonon modes of these crystal structures.

cond-mat.supr-con↗

arXiv2023

Structural prediction of Fe-Mg-O compounds at Super-Earth's pressures

Terrestrial exoplanets are of great interest for being simultaneously similar to and different from Earth. Their compositions are likely comparable to those of solar-terrestrial objects, but their internal pressures and temperatures can vary significantly with their masses/sizes. The most abundant non-volatile elements are O, Mg, Si, Fe, Al, and Ca, and there has been much recent progress in understanding the nature of magnesium silicates up to and beyond ~3 TPa. However, a critical element, Fe, has yet to be systematically included in materials discovery studies of potential terrestrial planet-forming phases at ultra-high pressures. Here, using the adaptive genetic algorithm (AGA) crystal structure prediction method, we predict several unreported stable crystalline phases in the binary Fe-Mg and ternary Fe-Mg-O systems up to pressures of 3 TPa. The analysis of the local packing motifs of the low-enthalpy Fe-Mg-O phases reveals that the Fe-Mg-O system favors a BCC motif under ultra-high pressures regardless of chemical composition. Besides, oxygen enrichment is conducive to lowering the enthalpies of the Fe-Mg-O phases. Our results extend the current knowledge of structural information of the Fe-Mg-O system to exoplanet pressures.

physics.geo-ph↗

arXiv2022

High-throughput screening of strong electron-phonon couplings in ternary metal diborides

We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron-phonon coupling, 43 compounds are revealed to show electron-phonon coupling strength higher than that of MgB2. An anti-correlation between energetic stability and electron-phonon coupling strength is identified. We suggest two phases, i.e., Li3ZrB8 and Ca3YB8, to be synthesized, which show reasonable energetic stability and superconducting critical temperature.

cond-mat.supr-con↗

arXiv2022

Structure and motifs of iron oxides from 1 to 3 TPa

Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially terrestrial ones. Using the adaptive genetic algorithm (AGA), we investigate the structure of iron oxides for a wide range of stoichiometries ($0.25\leq x_O \leq 0.8$) at 1, 2, and 3 TPa. Five unreported ground-state structures with Fe$_2$O, FeO, Fe$_3$O$_5$, FeO$_2$, and FeO$_4$ compositions are identified. The calculated density of states (DOS) suggests that, except for FeO$_4$, all phases are metallic, but their carrier densities decrease with increasing pressure and oxygen content. The cluster alignment analysis of stable and metastable phases shows that several motifs may co-exist in a structure of iron oxides with low O content. In contrast, most iron oxides with high O content adopt a simple BCC motif at TPa pressures. Our results provide a crystal structure database of iron oxides for modeling and understanding the interiors of exoplanets.

cond-mat.mtrl-sci↗

arXiv2021

Unconventional iron-magnesium compounds at terapascal pressures

Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg compounds. Here, we extend the investigation to exoplanetary pressure conditions using an adaptive genetic algorithm-based variable-composition structural prediction approach. We identify several Fe-Mg phases up to 3 TPa. Our cluster alignment analysis reveals that most of the predicted Fe-Mg compounds prefer a BCC packing motif at terapascal pressures. This study provides a more comprehensive structure database to support future investigations of the high-pressure structural behavior of Fe-Mg and ternary, quaternary, etc. compounds involving these elements.

cond-mat.mtrl-sci↗

arXiv2021

Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth's core pressures

Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system at relevant Earth's core and super-Earth's mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe$_x$Mg$_y$O$_z$ phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg$_2$O$_4$, Fe$_2$MgO$_4$, and FeMg$_3$O$_4$ with lower enthalpy than any known combination of Fe-Mg-O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe-Mg-O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.

cond-mat.mtrl-sci↗