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David Muñoz Ramo and Stephen J. Jenkins

Phys. Chem. Chem. Phys., 2018, 20, 14133
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A study on adsorption, dissociation, penetration, and diffusion of nitrogen on and in α-Ti via First-principles calculations

Wangpeng Wu, Guangrui Xie, Lei Sun, Yang Yang, Huanhuan Hong, Shihong Zhang and Dongyang Li

Vacuum, 2024, 221, 112856
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Experimental Study of Diamond-like Carbon Film on Aermet100 Steel and First-Principles Calculation of Interfacial Adhesion

Baofeng Chen, Fuyao Yan, Mufu Yan, Yanxiang Zhang and Yueming Xu

ACS Appl. Mater. Interfaces, 2022, 14, 48262
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Graphite-like carbon films catalytically grown on a carburized substrate with an antenna structure at the interface: Experiments and first-principles calculations

Jinming Xie, Jie Li, Qixuan Fu, Wangpeng Wu, Yang Yang, Dongyang Li and Shihong Zhang

Applied Surface Science, 2023, 639, 158095
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First-Principles Study of Rare-Earth Doping Effects on Nitrogen Adsorption and Diffusion in Chromium

Shuhui Chen, Bao Chen, Min Liu, Ji Liu, Gen Li and Ying Jin

CMD, 2025, 6, 57
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Effect of rare-earth doping on adsorption of carbon atom on ferrum surface and in ferrum subsurface: A first-principles study

Yang Yang, Xiang Zhou, Faqing Pan, Zuju Ma, Rongjian Sa, Jun Zheng and Qimin Wang

Journal of Rare Earths, 2021, 39, 1144
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Insight into the Grain Refining Mechanism of Al–Ti–C and the Interfacial Properties between the Inoculants and Aluminum

Dahong Zhao, Cheng Xie, Zhengbing Xiao and Shita Huang

Physica Status Solidi (b), 2024, 261
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Influences of Cu, Mn, Al, and Mo additions (X) on mechanical and tribological properties of FeCrNiCoX high-entropy coatings

Wangpeng Wu, Guijiang Diao, Xiang Gui, Gobinda Gyawali, Chun Cheng, Naiming Lin, Yang Yang, Kang Yang, Shihong Zhang and Dongyang Li

Surface and Coatings Technology, 2025, 512, 132428
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Unraveling Be behavior near the Mo(110) surface: A DFT study of Adsorption, diffusion, and aggregation mechanisms

Haijun Li, Aoyu Mo, Wenjie Li, Xiaowei Ma, Yunshan Xiong, Peng Shao, Bo Li, Kun Jie Yang, Yue-Lin Liu and Quan-Fu Han

Journal of Nuclear Materials, 2026, 618, 156170
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Revealing the critical roles of lattice distortion and short-range ordering in the nanoscale plasticity of CoCrNi multi-principal element alloy

Xiangkai Zhang, Jia Wang, Kaikui Zheng, Jie Yan, Alice Hu, Yong Zhang, Youxi Lin and Zhiying Ren

International Journal of Plasticity, 2026, 200, 104667
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Enhanced Structural Stability and Volumetric Capacity of a 3D Pyknotic Graphene Conductive Network via a Pillar Effect of Sn Nanoparticles for Sodium-Ion Batteries

Hongbao Li, Zhenli Fu, Hongwei Kang, Rui Wang, Rong Hua, Quanwei Ma, Longhai Zhang, Chaofeng Zhang and Tengfei Zhou

ACS Appl. Mater. Interfaces, 2022, 14, 8086
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First-principles analysis of effects of cerium doping on electrochemical corrosion behaviors of steel

Xiangjun Liu, Zhongqiao Ma, Changqiao Yang, Xiang Li, Jichun Yang, Huiping Ren and Hui Ma

Journal of Rare Earths, 2025, 43, 1758
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Role of TiC nanocrystalline and interface of TiC and amorphous carbon on corrosion mechanism of titanium doped diamond-like carbon films: Exploration by experimental and first principle calculation

Yefei Zhou, Lulu Li, Tianshi Hu, Qiang Wang, Wei Shao, Lixiang Rao, Xiaolei Xing and Qingxiang Yang

Applied Surface Science, 2021, 542, 148740
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Assessment of the Catalytic Performance of a Heterogeneous Fe2C Catalyst in the Formation of Multicarbon Products from Carbon Dioxide

Madhu Samolia and Vidya Avasare

ACS Appl. Energy Mater., 2023, 6, 10748
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Effect of elemental doping on the catalytic activity of ABO3 perovskite oxides during low-pressure gas nitriding

Chengsong Zhang, Yun Wang, Dazhi Chen, Yeqiong Wu, Guodong Cui, Yang Yang, Yixue Wang and Yunxia Chen

Applied Surface Science, 2021, 542, 148706
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First-principles study on effects of X (Ta, Ti, and W) on the nitriding behavior of γ′-Ni3Al in Ni-based superalloys: From the surface adsorption and diffusion of nitrogen

Luyao Hao, Yang Bai, Yongxin Liu, Xiaowei Lei, Wenjing Yao and Nan Wang

Applied Surface Science, 2023, 626, 157249
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Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

Shuli Gao, Elyas Abduryim, Changcheng Chen, Chao Dong, Xiaoning Guan, Shuangna Guo, Yue Kuai, Ge Wu, Wen Chen and Pengfei Lu

J. Phys. Chem. C, 2023, 127, 14065
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First-principles analysis on the role of rare-earth doping in affecting nitrogen adsorption and diffusion at Fe surface towards clarified catalytic diffusion mechanism in nitriding

Yang Yang, X.Z. Dai, X.R. Yang, S.H. Zhang and D.Y. Li

Acta Materialia, 2020, 196, 347
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Tailoring Cu, Mn, Al, and Mo to enhance high-temperature wear resistance of CoCrFeNi coatings: Unraveling lubrication mechanisms via first-principles calculations

Wangpeng Wu, Jiawen Hu, Chen Chen, Bowen Zhao, Yang Yang, Chun Cheng, Shihong Zhang and Dongyang Li

Tribology International, 2026, 214, 111195
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