First-principles studies of the structural and electronic properties of the C14 Laves phase XCr₂ (X = Ti, Zr, Nb, Hf and Ta)

Fei Sun Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan, 250061, P.R. China

Jianxin Zhang Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan, 250061, P.R. ChinaCorrespondence[email protected]

Shengcheng Mao Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing, 100124, P.R. China

Xiaodong Han Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing, 100124, P.R. China

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Lishi Ma, Yonghua Duan & Runyue Li. (2017) Phase stability, anisotropic elastic properties and electronic structures of C15-type Laves phases ZrM2 (M = Cr, Mo and W) from first-principles calculations. Philosophical Magazine 97:27, pages 2406-2424.
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Wen-Cheng Hu, Yong Liu, De-Jiang Li, Ke Li, Hua-Lan Jin, Ying-Xuan Xu, Chun-Shui Xu & Xiao-Qin Zeng. (2014) A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn2 and SrZn2. Philosophical Magazine 94:34, pages 3945-3959.
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Raj Narayan Hajra, Chinnapat Panwisawas, Jin Woong Park, Woong Choo, Byoung Jun Han & Jeoung Han Kim. (2023) High-temperature phase stability and phase transformations of Niobium-Chromium Laves phase: Experimental and first-principles calculation studies. Materials & Design 236, pages 112483.
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Hong-Jie Bai & Xiao-Rong Qin. (2023) First-principles study of the structural phase transition, elastic and thermodynamic properties of HfCr2. The European Physical Journal B 96:5.
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Shishi Wei, Xuan Xiao, Kai Zhou, Jing Yao & Dezhi Chen. (2023) First-principles investigation of phase stability and elastic properties of Laves phase TaCr 2 by ruthenium alloying . High Temperature Materials and Processes 42:1.
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Haitang Huang, Guifa Li, Xuan Xiao, Shiqiang Lu & Ping Peng. (2022) First-principles investigations of the fracture toughness of NbCr2 alloyed by X (V, Mo, Ti, Fe). Solid State Communications 344, pages 114664.
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Yunlong Xue, Shuangming Li, Yuanting Wu, Changqing Liu, Hulin Liu & Liang Yuan. (2020) Strengthening and toughening effects in laves phase Cr2Ta/Cr in-situ composites by Si additions. Vacuum 174, pages 109202.
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R. Murugeswari, A. Milton Franklin Benial & R. Rajeswarapalanichamy. (2019) Structural, elastic, magnetic and electronic properties of TiX 2 (X = Cr, Mn) alloys . International Journal of Modern Physics B 33:12, pages 1950115.
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Qingqing Ding, Zhenju Shen, Sisi Xiang, He Tian, Jixue Li & Ze Zhang. (2015) In-situ environmental TEM study of γ′-γ phase transformation induced by oxidation in a nickel-based single crystal superalloy. Journal of Alloys and Compounds 651, pages 255-258.
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First-principles studies of the structural and electronic properties of the C14 Laves phase XCr₂ (X = Ti, Zr, Nb, Hf and Ta)

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First-principles studies of the structural and electronic properties of the C14 Laves phase XCr2 (X = Ti, Zr, Nb, Hf and Ta)

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First-principles studies of the structural and electronic properties of the C14 Laves phase XCr₂ (X = Ti, Zr, Nb, Hf and Ta)