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Materials modeling from first-principles theory (e.g., performed the first ab initio quantum mechanical description of steels, established the only database for surface energy and surface energy anisotropy, created a set of ab initio composition-property maps for austenitic steels; predicted the high-pressure phase for several minerals within the Earth’s lower mantle and core-mantle boundary; demonstrated the success of high pressure alloying in the case of Iron-group elements; demonstrated the beneficial effect of chemically inert interfaces in galling problem; established the surface stress database for transition metals)
Materials modeling from first-principles theory (e.g., performed the first ab initio quantum mechanical description of steels, established the only database for surface energy and surface energy anisotropy, created a set of ab initio composition-property maps for austenitic steels; predicted the high-pressure phase for several minerals within the Earth’s lower mantle and core-mantle boundary; demonstrated the success of high pressure alloying in the case of Iron-group elements; demonstrated the beneficial effect of chemically inert interfaces in galling problem; established the surface stress database for transition metals)
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COMPUTATIONAL MATERIALS SCIENCE (2024): 112542-112542
Huaqing Guan, Hanwen Cui, Ning Ding, Kuo Yang, Siqi Jiang, Yanfei Sui,Yuanyuan Wang,Fuyang Tian, Zhe Li,Shuai Wang, Pengfei Zheng,Chenyang Lu,
arxiv(2024)
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Journal of Alloys and Compounds (2024): 173977
PNAS NEXUSno. 1 (2023): pgac282-pgac282
Acta Materialia (2023): 119074-119074
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JOURNAL OF PHYSICS D-APPLIED PHYSICSno. 1 (2023)
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