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20122026
most citedIntelligent Computing: The Latest Advances, Challenges and Future

290 citations

Showing cond-mat.mtrl-sciShow all

14 papers · 1 filter

cond-mat.mtrl-sci2026

Vacancy Order and Physical Properties of a Ternary Compound Fe0.68Pd0.80Te with an α-Fe1+xTe-Type Structure

Bingxian Shi, Manyu Wang, Chenglin Shang +14

We report the identification and characterization of a new compound Fe0.68Pd0.80Te with an α-Fe1+xTe prototype structure. Different from the Fe-square net and minor occupancy of in…

cond-mat.mtrl-sci2026

Lattice Matching Dictates the Growth Mode and Quality of Deuterium Crystallization in Confined Spherical Shells

Peng Bi, Yu-Shen Wan, Wei Zhang +3

Cryogenic hydrogen isotope fuel layers with high structural integrity and atomic-scale smoothness are prerequisites for symmetric implosion and ignition in inertial confinement fus…

cond-mat.mtrl-sci2026

A Convenient Sealing Method Using Boron Nitride Capping for Reactive Reactions

Boqin Song, Tianping Ying

While quartz (SiO2) ampule sealing is commonly used in laboratories to prevent sample oxidation during synthesis, its application is limited for reactions involving highly reactive…

cond-mat.mtrl-sci2025★ 3 cited

Rational regulation strategies of interstitial localized electrons in electride: A density functional theory study

L. Zhang, D. Wang, H. Wang +4

As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to som…

cond-mat.mtrl-sci2025

Appraising the absolute limits of nanotubes and nanospheres to preserve high-pressure materials

Yin L. Xu, Guang F. Yang, Yi Sun +5

Matter under high pressure often exhibits attractive properties, which, unfortunately, are typically irretrievable when released to ambient conditions. Intuitively, nanostructure e…

cond-mat.mtrl-sci2022★ 9 cited

Full Temperature-Dependent Potential and Anharmonicity in Metallic Hydrogen: Colossal NQE and the Consequences

Hua Y. Geng

The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. Th…

cond-mat.mtrl-sci2021★ 20 cited

Prediction of anomalous LA-TA splitting in electrides

Leilei Zhang, Hua Y. Geng, Q. Wu

Electrides are an emerging class of materials with excess electrons localized in interstices and acting as anionic interstitial quasi-atoms (ISQs). The spatial ion-electron separat…

cond-mat.mtrl-sci2019★ 35 cited

Observation of Interfacial Antiferromagnetic Coupling between Magnetic Topological Insulator and Antiferromagnetic Insulator

Fei Wang, Di Xiao, Wei Yuan +13

Inducing magnetic orders in a topological insulator (TI) to break its time reversal symmetry has been predicted to reveal many exotic topological quantum phenomena. The manipulatio…

cond-mat.mtrl-sci2017★ 36 cited

Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures

Yangmei Chen, Hua Y. Geng, Xiaozhen Yan +3

Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) supe…

cond-mat.mtrl-sci2016

Phase Transition of Iron-based Single Crystals at Extreme Strain Rates under Dynamic Loadings

Kun Wang, Jun Chen, Wenjun Zhu +2

Phase transition of iron, as a prototype of martensite phase transition under dynamic loadings, exhibits huge diverges in its TP among experiments with different pressure medium an…

cond-mat.mtrl-sci2016★ 27 cited

Lattice stability and high pressure melting mechanism of dense hydrogen up to 1.5 TPa

Hua Y. Geng, R. Hoffmann, Q. Wu

Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the class…

cond-mat.mtrl-sci2014★ 193 cited

Tuning the Band Gap in Silicene by Oxidation

Yi Du, Jincheng Zhuang, Hongsheng Liu +10

Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. By using low-temperature scanning t…

cond-mat.mtrl-sci2013

Spallation caused by the diffusion and agglomeration of vacancies in ductile metals

Yuanjie Huang

In this work, the spallation processes in the ductile metals are systematically discussed in theory. By employing the phase transition theory and non-equilibrium transport theory,…

cond-mat.mtrl-sci2012★ 38 cited

Sound velocity measurements of tantalum under shock compression in the 10-110 GPa range

Jianbo Hu, Chengda Dai, Yuying Yu +6

The high-pressure melting curve of tantalum (Ta) has been the center of a long-standing controversy. Sound velocities along the Hugoniot curve are expected to help in understanding…