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15 papers · 1 filter
Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics
Yu Bao, Keke Song, Jiahui Liu +4
Hydrogen bubble formation within nanoscale voids is a critical mechanism underlying the embrittlement of metallic materials, yet its atomistic origins remains elusive. Here, we pre…
Low and Anisotropic Thermal Conductivity in Mixed-Valent SnS
Xingang Jiang, Yongheng Li, Weiping Guo +4
Compounds of Sn, such as SnSe and SnS, exhibit novel phonon characteristics and low thermal conductivity, making them emerging star materials in the thermoelectric family. In this…
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
Ting Liang, Ke Xu, Eric Lindgren +16
While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting the…
Observation of Topological Nodal-Ring Phonons in Monolayer Hexagonal Boron Nitride
Zhiyu Tao, Yani Wang, Shuyi He +7
Topological physics has evolved from its initial focus on fermionic systems to the exploration of bosonic systems, particularly phononic excitations in crystalline materials. Two-d…
Stabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides
Lina Wang, Zhenhai Wen, Guangfu Luo
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems…
An ab-initio study on engineering quantum anomalous Hall effect in compensated antiferromagnet MnBiTe
Zeyu Li, Yulei Han, Zhenhua Qiao
Recently, the quantum anomalous Hall effect (QAHE) has been theoretically proposed in compensated antiferromagnetic systems by using the magnetic topological insulator model [see a…