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RESEARCH PAPER · Computational Materials Science · 2021

Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)

Changchun He, Ji-Hai Liao, Shao‐Bin Qiu, Yu‐Jun Zhao, Xiao‐Bao Yang

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Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)OriginalTheoretical Study of Magnetic Phase Transition In La2/3M1/3MnO3 (M=Ca, Sr) Membranes Through Strain and Doping0Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH216Possible high-spin states in hydrogenated C60 molecules3Atomic mechanism of lithium intercalation induced phase transition in layered MoS 28Five-fold symmetry in Au–Si metallic glass8Theoretical study of magnetic phase transition in La 23 M 13 MnO3 (M=Ca, Sr) membranes through strain and doping0Ordered structure and mechanical properties of ternary Sc0.5TM0.5B2 (TM = Ti, V, Zr) alloys under high pressure5Role of Rotation Angle and Grain Boundary in Tuning the Li Intercalation Concentration to Induce Phase Transition in Bilayer MoS23Determining ground states of alloys by a symmetry-based classification5Structural, magnetic, and electronic diversity of VTe2 monolayer6Straightforward strategy for selecting and tuning substrates for two-dimensional material epitaxy9Influence of element substitution on structural stability and hydrogen storage performance: A theoretical and experimental study on TiCr2-xMnx alloy68Multi-peak emission of In2O3 induced by oxygen vacancy aggregation8Anomalous hydrogen diffusion in VCr alloys: Trapping hydrogen via shallow potential well domains1High-throughput computational materials screening of transition metal peroxides0The stability of CsPb(Br x Cl 1− x ) 3 all-inorganic mixed halide perovskites7Theoretical study of long-range ordered vacancy distribution in two-dimensional boron structures0Atomistic understanding of capacity loss in LiNiO2 for high-nickel Li–ion batteries: First-principles study1Unraveling the role of Cu2+ induced Jahn-Teller distortion and electron occupation alternation in modulating electronic and optical properties of CuxFe1-xFe2O430Cu doping in TM ordered and disordered layered oxides for Sodium-Ion Batteries: Electrochemical Properties, structure evolution and Cu-Ion migration16Influence of Fe substitution on structural stability and hydrogen storage/compression performance: A theoretical and experimental study on TiCr1.5-Mn0.5Fe alloys30Thermal stability and properties of silicon-germanium nanocrystals0Impact of sulfur doping on copper-substituted lead apatite3The synergistic effect of neutron irradiation on the tensile properties of Fe-0.74 wt.% Ni alloy: A combined study of machine-learning and molecular dynamics3Accelerating the identification of stable configurations in mixed-anion perovskite materials0Theoretical Design and Synthesis of Metal–Inorganic Frameworks Using Host Atom‐Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites8Highly efficient atomic-scale design of CaF 2 for ultrafast fluoride-ion conduction5High Anisotropic Optoelectronics and Robust Transport Performance in Two-Dimensional Single-Layer and Bilayer As4P60Entropy-driven electron density and effective model Hamiltonian for boron systems2Design targeted high entropy sulfides catalysts for OER by theoretical predictions7From double perovskites to Multivariate high-entropy Perovskites: A method for the targeted design of high-efficiency high-entropy perovskite photovoltaic materials9Unraveling Multiphase Growth Dynamics of Phosphorus on Ag(111): Machine Learning‐Driven Design Principles for Controlled Synthesis5Lab-on-device investigation of phase transition in MoOx semiconductors10Co-treatment of spent catalyst leaching residue with low-grade Pt/Pd and copper slag to recover valuable metals3Pyridinic-N Dominates ORR Performance: Decoding Configuration-Sensitive Electrocatalysis of N-Doped Graphene Quantum Dots23Two‐Dimensional Alloying at the Iron‐Copper Interface in Steel Driven by Magnetic Friedel Oscillations0Excitons in two-dimensional inversion-symmetry-breaking tetragonal monolayers: The role of intrinsic built-in electric potential difference2Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures3Enhancing chloride-ion conductivity of Rb-doped SrCl2 solid-state electrolytes via multi-scale design0

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  1. Theoretical Study of Magnetic Phase Transition In La2/3M1/3MnO3 (M=Ca, Sr) Membranes Through Strain and Doping

    SSRN Electronic Journal · 2021-01-01

    Jia-Yi Lin, Zhongjia Chen, Guanliang Li, Jiarui Zeng, Yu-Jie Cen, Wenqiang Xie, Yin-Hui Peng, Ji-Hai Liao, Xiao‐Bao Yang, Yu‐Jun Zhao

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  2. Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2

    Surface Science · 2021-04-05

    Wan-Yu Chen, Jia-Jun Tang, Z.C. Lu, Meng-Xia Huang, Lu Liu, Changchun He, Yu-Jun Zhao

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  3. Possible high-spin states in hydrogenated C60 molecules

    Physical review. B./Physical review. B · 2021-10-13

    Shao‐Bin Qiu, Yu‐Jun Zhao, Yao Yao, Xiao‐Bao Yang

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  4. Atomic mechanism of lithium intercalation induced phase transition in layered MoS 2

    Physical Chemistry Chemical Physics · 2022-01-01

    Bingmei Liu, Wangping Xu, Xia Long, Juexian Cao

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  5. Five-fold symmetry in Au–Si metallic glass

    Nanoscale · 2022-01-01

    Changchun He, Shao-Gang Xu, Shao‐Bin Qiu, Chao He, Yu‐Jun Zhao, Xiao‐Bao Yang, Hu Xu

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  6. Theoretical study of magnetic phase transition in La 23 M 13 MnO3 (M=Ca, Sr) membranes through strain and doping

    Physics Letters A · 2022-02-18

    Jia-Yi Lin, Zhongjia Chen, Guanliang Li, Jiarui Zeng, Yu-Jie Cen, Wenqiang Xie, Yin-Hui Peng, Ji-Hai Liao, Xiao‐Bao Yang, Yu‐Jun Zhao

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  7. Ordered structure and mechanical properties of ternary Sc0.5TM0.5B2 (TM = Ti, V, Zr) alloys under high pressure

    Ceramics International · 2022-03-04

    Zhang Yongming, Ting Song, Jun-Hong Tian, Zi‐Jiang Liu, Si-Min Xue, Xiao Wei Sun

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  8. Role of Rotation Angle and Grain Boundary in Tuning the Li Intercalation Concentration to Induce Phase Transition in Bilayer MoS2

    The Journal of Physical Chemistry C · 2022-05-05

    Bing-Mei Liu, Wangping Xu, Xia Long, Yanning Zhang, Jue-Xian Cao

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  9. Determining ground states of alloys by a symmetry-based classification

    Physical Review Materials · 2022-05-17

    Yu-Jie Cen, Changchun He, Shao‐Bin Qiu, Yu‐Jun Zhao, Xiao‐Bao Yang

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  10. Structural, magnetic, and electronic diversity of VTe2 monolayer

    Physics Letters A · 2022-06-16

    Bukang Guo, Ji-Hai Liao, Wenqiang Xie, Yin-Hui Peng, Yu‐Jun Zhao

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  11. Straightforward strategy for selecting and tuning substrates for two-dimensional material epitaxy

    Physical Review Materials · 2022-06-29

    Chao He, Shao-Gang Xu, Changchun He, Xingxing Dong, Feini Yan, Xiangting Hu, Hu Xu

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  12. Influence of element substitution on structural stability and hydrogen storage performance: A theoretical and experimental study on TiCr2-xMnx alloy

    Renewable Energy · 2022-08-06

    Wenbin Jiang, Changchun He, Xiao‐Bao Yang, Xuezhang Xiao, Liuzhang Ouyang, Min Zhu

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  13. Multi-peak emission of In2O3 induced by oxygen vacancy aggregation

    Journal of Applied Physics · 2023-02-17

    Yin-Hui Peng, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

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  14. Anomalous hydrogen diffusion in VCr alloys: Trapping hydrogen via shallow potential well domains

    Physics Letters A · 2023-02-24

    Shuming Wu, Changchun He, Yu-Jun Zhao, Rong Liu, Xiao‐Bao Yang

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  15. High-throughput computational materials screening of transition metal peroxides

    Physical Chemistry Chemical Physics · 2023-11-28

    Yin-Hui Peng, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

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  16. The stability of CsPb(Br x Cl 1− x ) 3 all-inorganic mixed halide perovskites

    RSC Advances · 2024-01-01

    Chunwei Zhu, Xiaotong Yan, Yu‐Jun Zhao, Xiao‐Bao Yang

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  17. Theoretical study of long-range ordered vacancy distribution in two-dimensional boron structures

    Acta Physica Sinica · 2024-01-01

    Shi-Han Xu, Changchun He, Xiao‐Bao Yang

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  18. Atomistic understanding of capacity loss in LiNiO2 for high-nickel Li–ion batteries: First-principles study

    Chinese Physics B · 2024-02-19

    Shuai 率 Peng 彭, Li-Juan 丽娟 Chen 陈, Chang-Chun He, Xiao‐Bao Yang

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  19. Unraveling the role of Cu2+ induced Jahn-Teller distortion and electron occupation alternation in modulating electronic and optical properties of CuxFe1-xFe2O4

    Ceramics International · 2024-04-16

    Lin Shi, Kaixia Chen, Tao Huang, Yunxiang Zhang, Yunxiang Zhang, Zhongjie Wang, Qinfang Zhang

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  20. Cu doping in TM ordered and disordered layered oxides for Sodium-Ion Batteries: Electrochemical Properties, structure evolution and Cu-Ion migration

    Chemical Engineering Journal · 2024-06-03

    Yan Jin, Yin-Hui Peng, Yunbo Li, Hongyan Zhou, Jingjie Feng, Qinghua Fan, Quan Kuang, Youzhong Dong, Xiao‐Bao Yang, Yanming Zhao

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  21. Influence of Fe substitution on structural stability and hydrogen storage/compression performance: A theoretical and experimental study on TiCr1.5-Mn0.5Fe alloys

    Chemical Engineering Journal · 2024-06-17

    Wenbin Jiang, Shuling Chen, Hanhao Shen, Zhijie Cao, Changchun He, Xiao‐Bao Yang, Liuzhang Ouyang

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  22. Thermal stability and properties of silicon-germanium nanocrystals

    Physics Letters A · 2024-08-22

    Shao‐Bin Qiu, Dan-Feng Zhu, Ding Nan Deng, Jun-Bo Chen, Yu-Jun Zhao, Xiao‐Bao Yang

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  23. Impact of sulfur doping on copper-substituted lead apatite

    Physical review. B./Physical review. B · 2024-09-17

    Ming-Long Wang, Yin-Hui Peng, Ji-Hai Liao, Xiao‐Bao Yang, Yao Yao, Yu‐Jun Zhao

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  24. The synergistic effect of neutron irradiation on the tensile properties of Fe-0.74 wt.% Ni alloy: A combined study of machine-learning and molecular dynamics

    Physics Letters A · 2024-10-22

    Changchun He, Fen Ren, Xiao‐Bao Yang, Guiyi Wu, Shuyan Zhang

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  25. Accelerating the identification of stable configurations in mixed-anion perovskite materials

    Computational Materials Science · 2024-12-02

    Chunwei Zhu, Xiaotong Yan, Yu-Jie Cen, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

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  26. Theoretical Design and Synthesis of Metal–Inorganic Frameworks Using Host Atom‐Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites

    Advanced Functional Materials · 2024-12-17

    Chao He, Xingxing Dong, Junqiu Zhang, Shao-Gang Xu, Xiang Huang, Hui Wang, Changchun He, Xiaowei Liang, Maohai Xie, Hu Xu

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  27. Highly efficient atomic-scale design of CaF 2 for ultrafast fluoride-ion conduction

    Journal of Materials Chemistry A · 2025-01-01

    Yurong Liu, Zeyu Zhang, Xinyi Yan, Jinquan Hou, Zhi‐Wei Liu, Wenjie Liu, Xianyou Wang, Yong Pei, Zhenhua Yang

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  28. High Anisotropic Optoelectronics and Robust Transport Performance in Two-Dimensional Single-Layer and Bilayer As4P6

    The Journal of Physical Chemistry C · 2025-01-27

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  29. Entropy-driven electron density and effective model Hamiltonian for boron systems

    Physical review. B./Physical review. B · 2025-02-07

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  30. Design targeted high entropy sulfides catalysts for OER by theoretical predictions

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  31. From double perovskites to Multivariate high-entropy Perovskites: A method for the targeted design of high-efficiency high-entropy perovskite photovoltaic materials

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  32. Unraveling Multiphase Growth Dynamics of Phosphorus on Ag(111): Machine Learning‐Driven Design Principles for Controlled Synthesis

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  33. Lab-on-device investigation of phase transition in MoOx semiconductors

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  34. Co-treatment of spent catalyst leaching residue with low-grade Pt/Pd and copper slag to recover valuable metals

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  35. Pyridinic-N Dominates ORR Performance: Decoding Configuration-Sensitive Electrocatalysis of N-Doped Graphene Quantum Dots

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  36. Two‐Dimensional Alloying at the Iron‐Copper Interface in Steel Driven by Magnetic Friedel Oscillations

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  37. Excitons in two-dimensional inversion-symmetry-breaking tetragonal monolayers: The role of intrinsic built-in electric potential difference

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  38. Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures

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  39. Enhancing chloride-ion conductivity of Rb-doped SrCl2 solid-state electrolytes via multi-scale design

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