Xilong Dou

Lanzhou Jiaotong University

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Zi‐Jiang Liu

Lanzhou Jiaotong University

Cai‐Rong Zhang

Lanzhou University of Technology

Gang Jiang

Sichuan University

Ai-Jie Mao

Sichuan University

Xiao Wei Sun

Southern University of Science and Technology

Meng-Ru Chen

Lanzhou Jiaotong University

Enci Zuo

Sichuan University

Ting Song

Lanzhou Jiaotong University

Xiao‐Yu Kuang

Sichuan University

Xiaowei Sun

Lanzhou Jiaotong University

Cooperative Institutions

Sichuan University

Chinese Academy of Sciences

Lanzhou Jiaotong University

Chengdu University

Shaanxi University of Science and Technology

University of Chinese Academy of Sciences

China University of Geosciences

China Academy of Engineering Physics

University of Science and Technology of China

University of Electronic Science and Technology of China

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Energy levels and transition data of 3p⁶3d⁸ and 3p⁵3d⁹ configurations in Fe-like ions (Z = 57,60,62,64,65)

Chinese Physics B (2021)

Bao-Ling Shi Yi Qin Xiangfu Li Banglin Deng Gang Jiang

Atomic data of highly charged ions (HCIs) offer an attractive means for plasma diagnostic and stars identification, and the investigations on atomic data are highly desirable. Herein, based on the fully relativistic multi-configuration Dirac–Hartree–Fock (MCDHF) method, we have performed calculations of the fine-structure energy levels, wavelengths, transition rates, oscillator strengths, and line strengths for the lowest 21 states of 3p 6 3d 8 –3p 5 3d 9 electric dipole (E1) transitions configurations in Fe-like ions ( Z = 57, 60, 62, 64, 65). The correlation effects of valence–valence (VV) and core–valence (CV) electrons were systematically considered. In addition, we have taken into account transverse-photon (Breit) interaction and quantum electrodynamics (QED) corrections to treat accurately the atomic state wave functions in the final relativistic configuration interaction (RCI) calculations. Our calculated energy levels and transition wavelengths are in excellent agreement with the available experimental and theoretical results. Most importantly, we predicted some new transition parameters that have not yet been reported. These data would further provide critical insights into better analyzing the physical processes of various astrophysical plasmas.

Valence electron

10.1088/1674-1056/ac4480

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Structures and Electronic and Hydrogen Storage Properties of Magnesium Scandium Hydrides

Inorganic Chemistry (2022)

Yan Tang Liping Ding Xilong Dou Peng Shao Guodong Wei

MgH2 is well known as a potential hydrogen storage material. However, its high thermodynamic stability, high dissociation temperature, slow absorption, and desorption kinetics severely limit its application. Aiming at these shortcomings, we try to improve the hydrogen storage property of MgH2 by doping with transition metal Sc atoms. The structures and electronic and hydrogen storage properties of Mg-Sc-H systems have been systematically studied by combining the crystal structure analysis by particle swarm optimization and density functional theory method. The results show that the structure of MgScH8 with the R3 space group is the most stable one, which is proved to be a wide-band gap (2.96 eV) semiconductor. The possible decomposition pathways, which are crucial for the applicability of R3-MgScH8 as a hydrogen storage material, are studied, and the pathway of MgScH8 → ScH6 + Mg + H2 is found to be the most favorable one under 107.8 GPa pressure, while above 107.8 GPa, MgScH8 → Mg + Sc + 4H2 becomes the most thermodynamically stable pathway and releases the maximum amount of hydrogen. Based on the root mean square deviation calculation, it is found that R3-MgScH8 begins to melt at 400 K. The result of ab initio molecular dynamics simulations shows that the hydrogen release capacity (4.04 wt %) can be easily achieved at 500 K, thus making MgScH8 a potential hydrogen storage material.

Crystal Structure Prediction

Magnesium hydride

10.1021/acs.inorgchem.2c02314

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Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite

Journal of Physics Condensed Matter (2019)

Hao Cheng Ai-Jie Mao Xiaorong Cheng Hao Tian Xilong Dou

We perform the first-principles calculations combined with the particle swarm optimization algorithm to investigate the high-pressure phase diagrams of Na[Formula: see text]F3 ([Formula: see text] = Mn, Ni, Zn). Two reconstructive phase transitions are predicted from Pv-[Formula: see text] to pPv-[Formula: see text] at about 9 GPa and pPv-[Formula: see text] to ppPv-[Formula: see text] at around 26 GPa for NaZnF3. That is not the case for NaMnF3-a direct transition (reconstructive transition in nature but with the same Pnma space group) from Pv-[Formula: see text] to ppPv-[Formula: see text] phase around 12 GPa. Strikingly, our simulated results manifest that a disproportionation phase of NaZnF3 post-perovskite is uncovered along the way, which provides a successful explanation for the observed results in experiment. Additionally, the mechanical and thermal properties, especially the dynamical property, of the four NaZnF3 phases have also been studied. Here, we reveal the obvious softening of [Formula: see text]-wave velocity and bulk sound speed in pPv-[Formula: see text]-to-ppPv-[Formula: see text] transition, which may result in the discontinuity of seismic waves propagation through the Earth's interior.

Hydrostatic pressure

Discontinuity (linguistics)

10.1088/1361-648x/ab420d

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Effect of Strain on Lattice Thermal Conductivity of Diamond

Zi‐Jiang Liu Chang Sheng Zhou Xilong Dou Liang Wu Yuan Guo

Strain (injury)

Lattice (music)

10.2139/ssrn.5009656

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