基于原子择优占位的高熵合金（或多主元合金）方法论系列论文列表，敬请翻阅，批评指正，共同推进高熵合金（多主元合金）学术繁荣，走向技术应用。
2022-2026
1. Wu, B.; Zhao, Y.; Ali, H.; et al. A reasonable approach to describe the atom distributions and configurational entropy in high entropy alloys based on site preference. Intermetallics 2022, 144, 107489, DOI:10.1016/j.intermet.2022.107489.
2. Chen, R.; Xie, T.; Wu, B.; et al. A general approach to simulate the atom distribution, lattice distortion, and mechanical properties of multi-principal element alloys based on site preference: Using FCC_CoNiV and CoCrNi to demonstrate and compare. Journal of Alloys and Compounds 2023, 935, 168016, DOI:10.1016/j.jallcom.2022.168016.
3. Weng, L.; Su, L.; Xu, N.; et al. The preferred adsorption sites and catalytic mechanism of FCC_CoFeGaNiZn multi-principal element alloy for oxygen evolution reaction catalysis based on site preference of constituent atom on sublattice. Intermetallics 2024, 165, DOI:10.1016/j.intermet.2023.108132.
4. Weng, L.; Zhang, X.; Su, L.; et al. Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference. Applied Surface Science 2024, 672, DOI:10.1016/j.apsusc.2024.160730.
5. Su, L.; Que, H.; Qian, C.; et al. Prediction of oxygen evolution reaction activity of FCC_CoCuFeNiPd and CoCuFeNiRu multi-principal element alloys based on sublattice preference of constituent atoms and the site preference of intermediates. Physical Chemistry Chemical Physics 2025, 27, 22064-22081, DOI:10.1039/d5cp02461g.
6. Longju Su, Minliang Gao, Liangji Weng, Cheng Qian, Xiaoqiong Zhang, Xingyu Chen, Rong Chen, Jiansen Wen, Bo Wu, A comprehensive theoretical study on hydrogen evolution reaction mechanism of noble metal-based multi-principal element alloys with broad pH applicability based on atomic site preference behavior, International Journal of Hydrogen Energy, Volume 234, 15 May 2026, 155167, https://doi.org/10.1016/j.ijhydene.2026.155167
7. Zhang, C.-b.; Qian, C.; Ye, Z.-a.; et al. Influence of ordering behaviors on thermodynamic and mechanical properties of FCC_CoNiV multi-principal element alloys. Transactions of Nonferrous Metals Society of China 2025, 35, 2320-2331, DOI:10.1016/s1003-6326(25)66817-8.
8. Qian, C.; Chen, X.; Su, L.; et al. The influence of N content on structures and mechanical properties of FCC_(AlCrMoTiV)1-XNX high-entropy nitrides: A density functional theory (DFT) study based on site preference. Computational Materials Science 2025, 251, DOI:10.1016/j.commatsci.2025.113787.
9. Qian, C.; Zhang, X.; Chen, X.; et al. Surface oxidation mechanism and mechanical properties of lightweight high-entropy alloys AlCrMoTi and AlCrMoTiV based on site preference. Surfaces and Interfaces 2025, 72, DOI:10.1016/j.surfin.2025.107071.
10. Qiao, Y.; Chen, X.; Wu, B.; et al. A general approach to qualitatively and graphically characterize the diffuse behavior of interstitial nonmetallic atoms in multi‐principal element alloys based on sit e preference. Materials Genome Engineering Advances 2025, 3, DOI:10.1002/mgea.70021.
2011
The first paper of First-principles calculations on HEAs (Yeh email mentioned)
Chao-hui Zhang, Mao-hua Lin, Bo Wu*, Guo-xin Ye, Li-kun Zhang, Tuo Chen, Wen-jun Zhang, Zhen-huan Zheng, Qiang Li and Yan-qun Shao, Bai-yang Zhou, Chen Wang. Explore the possibility of forming FCC high entropy alloys in equal-atomic systems CoFeMnNiM and CoFeMnNiSmM. Journal of Shanghai Jiaotong University (Science), 2011,16(2): 173-179
2018
1. Bo Wu∗, Zheyu Xie, Jinchang Huang, Jinwei Lin, Yixu Yang, Linqiao Jiang, Jianglin Huang, Guoxin Ye, Chunfeng Zhao, Shangji n Yang, Baisheng Sa, Microstructures and thermodynamic properties of high-entropy alloys CoCrCuFeNi, Intermetallics 93 (2018) 40–46. , https://doi.org/10.1016/j.intermet.2017.10.018
2, 谢哲宇，吴 波，黄锦长，杨义许，李皎亮，多主元高熵合金MoNbTaVW中合金元素的占位行为，中国科技论文在线精品论文， 2018,12Vol.11(24): 2417-2424.（CN 11-9150/N5. ISSN 1674-2850）