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Akademický článek

Study of the compression behavior and high-pressure strength of a-Si3N4 combining experimental and theoretical methods

Autor: Mingli Jiang, Zili Kou, Hao Liang, Xilong Dou, Xin Li, Shixue Guan, Ruizhi Huo, Zhiwei Wang, Xiaoshuang Yin, Shijiang Chen, Fang Peng

Publikováno v: AIP Advances, Vol 9, Iss 11, Pp 115311-115311-6 (2019)

The compression behavior and high-pressure strength of alpha silicon nitride (α-Si3N4) at pressures of up to 60 GPa are studied using synchrotron radiation powder diffraction, complemented with first-principles calculations. Compression experiments

Externí odkaz: https://doaj.org/article/592d1f6e70bb4944a59489245d641408

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A high-pressure ten-fold coordinated structure in hafnium dihydrogen with increasing superconducting transition temperature induced by the enhancive pressure

Autor: Yanqi Wang, Chuanzhao Zhang, Jinquan Zhang, Song Li, Meng Ju, Weiguo Sun, Xilong Dou, Yuanyuan Jin

Publikováno v: Chinese Physics B.

High pressure is an effective method to cause structural and electronic variations, further inducing novel high-pressure structures with excellent physical and chemical properties. Herein, we investigate the structural phase transition of hafnium dih

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::04ae5008fe184db93561825791eb4856
https://doi.org/10.1088/1674-1056/acc934

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The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

Autor: Jinquan Zhang, Yuanyuan Jin, Chuanzhao Zhang, Yanqi Wang, Libiao Tang, Song Li, Meng Ju, Jingjing Wang, Weiguo Sun, Xilong Dou

Publikováno v: RSC Advances. 12:11722-11731

We present results of an unbiased structure search for the lowest energy crystalline structures of various stoichiometric iridium borides, using first-principles calculations combined with particle swarm optimization algorithms. As a result, besides

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6291a8fc51e9940d2e3442cbb9a8ce72
https://doi.org/10.1039/d2ra01593e

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Computational evaluation of Mg-decorated g-CN as clean energy gas storage media

Autor: Xihao Chen, Ji-wen Li, Xilong Dou, Peng Gao

Publikováno v: International Journal of Hydrogen Energy. 46:35130-35136

Ab initio studies were conducted to evaluate the performance of hydrogen storage by Mg-decorated graphite carbon nitride (g-CN, heptazine structure). In our calculations, we found that each unit of this material can accommodate one Mg atom. Partial c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8ff2e5099e6e4c55b3e4255fe2b7ded0
https://doi.org/10.1016/j.ijhydene.2021.08.071

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Enhanced reversible hydrogen storage performance of Mg-decorated g-C2N: First principles calculations

Autor: Xilong Dou, Peng Gao, Gang Jiang, Ji-wen Li, Xiaogang Tong, Yuebin Tan

Publikováno v: Computational Materials Science. 220:112046

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b87ef615e5d18f8f136ce06fcea8a5de
https://doi.org/10.1016/j.commatsci.2023.112046

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Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH6

Autor: Weiguo Sun, Jiang Zheng, Cheng Lu, Ai-Jie Mao, Xilong Dou

Publikováno v: The Journal of Physical Chemistry C. 125:3150-3156

A systematic investigation of ternary hydride MgVH6 within the pressure range of 0–200 GPa has been performed by means of the particle swarm optimization algorithm and density functional theory. Re...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eaae1f0b10c75141a8d5f9268bff2b48
https://doi.org/10.1021/acs.jpcc.0c09447

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Enhanced Reversible Hydrogen Storage Performance of Mg-Decorated g-C2N: First Principles Calculations

Autor: Xilong Dou, Peng Gao, Gang Jiang, Ji-wen Li, Xiaogang Tong, Yuebin Tan

Publikováno v: SSRN Electronic Journal.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ac25cd9c341cf8eb07bf93cb73f51718
https://doi.org/10.2139/ssrn.4238520

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First-Principles Study on Thermodynamic Stability, Mechanical Properties, and Low Lattice Thermal Conductivity of Mg-Zn-Y and Mg-Al-Y Alloys with Long-Period Stacking Ordered (Lpso) Structures

Autor: Yingying Chen, Aijie Mao, Xilong Dou, Enci Zuo

Publikováno v: SSRN Electronic Journal.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::25c3f7bb737df5cee3cf7d83ecebd338
https://doi.org/10.2139/ssrn.4198964

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Dynamical, mechanical, anisotropic, and thermodynamic properties of Mg-XL-Y (XL = Zn, Al) alloys with long-period stacking ordered structures: A first-principles calculation

Autor: Yingying Chen, Enci Zuo, Xilong Dou, Li Chen, Aijie Mao, Gang Jiang

Publikováno v: Vacuum. 208:111723

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0a3da6bc4750be0d6ffec19289364ea6
https://doi.org/10.1016/j.vacuum.2022.111723

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Ternary Mg-Nb-H polyhydrides under high pressure

Autor: Xilong Dou, Xiaoyu Kuang, Weiguo Sun, Gang Jiang, Cheng Lu, Andreas Hermann

Publikováno v: Dou, X, Kuang, X, Sun, W, Jiang, G, Lu, C & Hermann, A 2021, ' Ternary Mg-Nb-H polyhydrides under high pressure ', Physical Review B, vol. 104, no. 22, 0224510 . https://doi.org/10.1103/PhysRevB.104.224510

Magnesium based alloys are promising solid materials for hydrogen storage. However, it is a real challenge to synthesise hydrogen storage materials with high hydrogen storage capacity and low dehydrogenation temperature. Here, we have performed exten

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3d5aa7da82bafdf7e0c0435b5443be7
https://hdl.handle.net/20.500.11820/0399cbe9-a5ea-4c85-b8fe-b5de93d108ea

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