Shicong Ding

Stability of CaXe 3 under Extreme Conditions

Pan Zhang, Wei Yin, Yabin Ma, Xuecong Pan et autres

Abstract High pressure modifies the valence electron configuration of elements, enabling the formation of compounds with unconventional stoichiometries. In this work, we employ the CALYPSO structure search and density functional theory calculations to explore the structural phase transitions and electronic properties of …

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Discovery of Mg 3 Zn 2 Intermetallic Phase in the Mg–Zn System Enabled by Neuroevolution Potentials

Y N Li, Mingyu Lei, Di Jin, Xinyang Li et autres

Magnesium–zinc (Mg–Zn) alloys derive much of their mechanical strength from the formation and evolution of intermetallic compounds. However, the Mg-rich and intermediate compositional regimes remain insufficiently resolved structurally, hindering a comprehensive and phase-consistent understanding of phase stability and its role in microstructural …

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Structural insights and predictive screening of ion transport in Li-rich alloys via neuroevolution potentials

Di Jin, Shicong Ding, Hailong Qiu, Yuan Li et autres

Fast and efficient lithium-ion transport is crucial for high-performance rechargeable batteries but remains poorly understood in complex alloy anodes due to the coexistence of multiple competing diffusion mechanisms. A key challenge is disentangling how defect type, local coordination, and structural connectivity collectively …

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First-principles prediction of rare-earth and actinide aluminides with graphenelike aluminum layers at ambient pressure

Xinyi Gu, Shicong Ding, Hao Jian, Jingming Shi et autres

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High anisotropic carrier mobility and strong optical absorption in a biphenylene-like BC 3 monolayer

Shicong Ding, Xiaohua Zhang, Jingming Shi, Guochun Yang et autres

for both electrons and holes) and a higher optical absorption coefficient compared to black phosphorus, underscoring its promising potential for applications in nanoelectronics and photovoltaic devices.

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Prediction of high-temperature superconductivity in lithium-doped thorium superhydrides under high pressures

Zengguang Zhou, Wenwen Cui, Xiuxian Yang, Shicong Ding et autres

Li 2 ThH 17 , featuring H 28 and H 20 cages, is predicted to exhibit a T c of 162 K at 300 GPa and increases to 187 K at 350 GPa.

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Semiconducting Borophene Realized via Hydrogenation‐Driven Structural Reconstruction

Meiling Xu, Zitong Wu, Jingyan Chen, Zhuohang Xie et autres

Abstract Hydrogenation provides a robust approach to both dramatically improve borophene's ambient stability and induce semiconducting behavior—two essential requirements for its integration into nanoelectronic and optoelectronic devices. However, the vast configurational diversity of hydrogen adsorption patterns impedes the identification of a definitive …

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Semiconducting Borophene Realized via Hydrogenation‐Driven Structural Reconstruction

Meiling Xu, Zitong Wu, Jingyan Chen, Zhuohang Xie et autres

Abstract Hydrogenation provides a robust approach to both dramatically improve borophene's ambient stability and induce semiconducting behavior—two essential requirements for its integration into nanoelectronic and optoelectronic devices. However, the vast configurational diversity of hydrogen adsorption patterns impedes the identification of a definitive …

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Ambient-pressure superconductivity in covalent Au-B frameworks stabilized by electropositive metals

Shuai Han, Xiaohua Zhang, Li Zhu, Sheng Wang et autres

Isolated Au–B covalent bonds can be stabilized by bulky ligands or cluster confinement, but translating such bonds into an infinite solid has remained elusive. Here, the authors use crystal structure search with first-principles calculations at high pressure to identify a family of …

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Robust surface superconductivity induced by hexagonal diamond motif stabilized on cubic diamond (111) surface

Shicong Ding, Shuai Han, Fei Li, Xiaohua Zhang et autres

Surface superconductivity is of scientific interest and technological significance. However, materials exhibiting robust surface superconductivity while preserving structurally stable bulk phases remain scarce. Here, we report an eclipsed configuration on the (111) surface of cubic diamond (ECDS), which resembles a hexagonal diamond …

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One‐Dimensional Hydrogen Chains in Li–Hf–H System: A Pathway to High Superconductivity Under High Pressure

Kang Yang, Wenwen Cui, Tong Yang, Shicong Ding et autres

Abstract The recent discovery of high‐critical‐temperature (high‐ T c ) superconductivity in hydrides such as H 3 S and LaH 10 has significantly advanced the quest for room‐temperature superconductors. This work reports a new class of high‐ T c hydrides in the …

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Structural evolution and superionic state of MnOOH under high-pressure and high-temperature

Yuelong Ding, Haoyu Wang, Wenwen Cui, Jian Hao et autres

Hydrous minerals are essential for elucidating the mechanisms and forms of water storage in the Earth's deep interior. Using crystal structure prediction and first-principles calculations, we identify a previously unreported Pbca-MnOOH phase that is both thermodynamically and dynamically stable in the 34-75 …

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