论文成果：

1)     Wei Shao, Jose Manuel Guevara-Vela, Antonio Fernandez-Caballero, Sha Liu（通讯作者）, Javier Llorca, Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects, Acta Materialia, in press.

2)     Wei Shao, Sha Liu（通讯作者）, Javier Llorca, First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions, Computational Materials Science, 217 (2023) 111898

3)     Sha Liu, Jan Wróbel, Javier Llorca, First-principles analysis of the Al-rich corner of Al-Li-Cu phase diagram, Acta Materialia 236 (2022) 118129.

4)     Sha Liu, Enrique Martínez, Javier Llorca, Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics, Acta Materialia 195 (2020) 317-326.

5)     Sha Liu, Gustavo Esteban-Manzanares, Javier Llorca, First-principles analysis of precipitation in Mg-Zn alloys Physical Review Materials 4, (2020) 093609.

6)     Sha Liu, Gustavo Esteban-Manzanares, Javier Llorca, First principles prediction of the Al-Li phase diagram, Metallurgical and Materials Transactions A, 51 (2020) 6714-6726.

7)     Zhilin Liu, Xiaoming Yuan, Shiliang Wang, Sha Liu（通讯作者）, Hark Hoe Tan, Chennupati Jagadish, Nanomechanical behavior of single taper-free GaAs nanowires unravelled by in-situ TEM mechanical testing and molecular dynamics simulation, Materials Science & Engineering A 806 (2021) 140866.

8)     Zhijun Shi, Wei Shao, Lixiang Rao, Tianshi Hu, Xiaolei Xing, Yefei Zhou, Sha Liu（通讯作者）, Qingxiang Yang, Effects of Y dopant on mechanical properties and electronic structures of M7C3 carbide in Fe-Cr-C hard facing coating, Applied Surface Science 538 (2021) 148108.

9)     Zhijie Wang, Sha Liu（通讯作者）, Zixiang Qiu, Haiyang Sun, Wenchang Liu, First-principles on the interface of the Al/TiC aluminum matrix composites, Applied Surface Science, 505 (2020) 144502.

10)  Zhijun Shi, Wei Shao, Lixiang Rao, Tianshi Hu, Xiaolei Xing, Yefei Zhou, Sha Liu（通讯作者）, Qingxiang Yang, Effects of Ce doping on mechanical properties of M7C3 carbides inhypereutectic Fe-Cr-C hardfacing alloy, Journal of Alloys and Compounds 850 (2021) 156656.

11)  Zhijie Wang, Sha Liu（通讯作者）, Zixiang Qiu, Haiyang Sun, Wenchang Liu, A study on the microstructure, texture and tensile properties of 1060/Al-TiC/1060 sandwich composites prepared by hot-roll bonding, Metallurgical and Materials Transactions A, 51 (2020) 6714-6726.

12)  Sha Liu, Zhijie Wang, Jing Guo, Zhijun Shi, Xuejun Ren, Qingxiang Yang, Thermal-mismatch-stress induced deformation zone on primary-carbide/austenite interface, Materials Letters 248 (2019)55-59.

13)  Sha Liu, Yukui Gao, Zhijie Wang, Zhijun Shi, Yefei Zhou, Xuejun Ren, Qingxiang Yang, Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations, Journal of Alloys and Compounds 731 (2018) 822-830.

14)  Sha Liu, Zhijun Shi, Xiaolei Xing, Xuejun Ren, Yefei Zhou, Qingxiang Yang, Effect of Nb additive on wear resistance and tensile properties of the hypereutectic Fe-Cr-C hard facing alloy, Materials Today Communications 24 (2020) 101232.

15)  Sha Liu, Shiyou Gao, Yefei Zhou, Xiaolei Xing, Xiaoru Hou, Yulin Yang, Qingxiang Yang, A research on the microstructure evolution of austenite stainless steel by surface mechanical attrition treatment, Materials Science & Engineering A 617 (2014) 127-138.

16)  Sha Liu, Yefei Zhou, Xiaolei Xing, Jibo Wang, Qingxiang Yang, Refining effect of TiC on primary M7C3 in hypereutectic Fe-Cr-C harden-surface welding coating: Experimental research and first-principles calculation, Journal of Alloys and Compounds 691 (2017) 239-249.

17)  Sha Liu, Zhijie Wang, Zhijun Shi, Yefei Zhou, Qingxiang Yang, Experiments and calculations on refining mechanism of NbC on primary M7C3 carbide in hypereutectic Fe-Cr-C alloy, Journal of Alloys and Compounds 713 (2017) 108-118.

18)  Sha Liu, Jin Zhang, Zhijie Wang, Zhijun Shi, Yefei Zhou, Xuejun Ren, Qingxiang Yang, Refinement and homogenization of M7C3 carbide in hypereutectic Fe-Cr-C coating by Y2O3 and TiC, Materials Characterization 132 (2017) 41-45.

19)  Sha Liu, Yefei Zhou, Xiaolei Xing, Jibo Wang, Xuejun Ren, QingxiangYang, Growth characteristics of primary M7C3 carbide in hypereutectic Fe-Cr-C alloy. Scientific Reports 6 (2017) 32941.

20)  Sha Liu, Yefei Zhou, Xiaolei Xing, Jibo Wang, Yulin Yang, Qingxiang Yang, Agglomeration model of (Fe,Cr)7C3 carbide in hypereutectic Fe-Cr-C alloy, Materials Letters 183 (2016) 272-276.

21)  Zhijun Shi & Sha Liu, Yukui Gao, Yefei Zhou, Xiaolei Xing, Xuejun Ren, Qingxiang Yang, Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe-Cr-C-Ti-Y2O3 coating: first principle calculation and experiment study, Materials Today Communications 13 (2017) 80-91.

22)  Sha Liu, Yefei Zhou, Xiaolei Xing, Jibo Wang, Yukui Gao, Yulin Yang, Qingxiang Yang, Low-stress abrasive behaviors of Fe-Cr-C (1.4~5.6wt.%) hardsurface coating, Welding Journal 95 (2016) 325-s.

23)  Jing Guo, Sha Liu, Yefei Zhou, Jibo Wang, Xiaolei Xing, Xuejun Ren, Qingxiang Yang, Stability of eutectic carbide in Fe-Cr-Mo-W-V-C alloy, Materials Letters 171 (2016) 216-219.

24)  Jing Guo, Ligang Liu, Sha Liu, Yefei Zhou, Xiaowen Qi, Xuejun Ren, Qingxiang Yang, Stability of eutectic carbide in Fe-Cr-Mo-W-V-C alloy by first-principles calculation, Materials and Design 106 (2016) 355-362.

25)  Xuebing Zhao, Ji Zhang, Sha Liu, Changchun Zhao, Caixia Wang, Xuejun Ren, Qingxiang Yang, Investigation on grain refinement mechanism of Ni-based coating with LaAlO3 by first-principles, Materials and Design 110 (2016) 644-652.

26)  Xuebing Zhao, Yuguo Zhuo, Sha Liu, Yefei Zhou, Changchun Zhao, Caixia Wang, Qingxiang Yang, Investigation on WC/TiC interface relationship in wear-resistant coating by first-principles, Surface & Coatings Technology 305 (2016) 200-207.

27)  Cai-xia Wang, Jian Yang, Sha Liu, Xiao-lei Xing, Ji-bo Wang, Xue-jun Ren, Qing-xiang Yang, Solid solute regularity of La atom in α-Fe supercell by first-principle, Journal of iron and steel research international, 23(11) (2016) 1213-1218.

28)  J.B. Wang, Y.F. Zhou, X.L. Xing, S. Liu, C.C. Zhao, Y.L. Yang, Q.X. Yang, The effect of nitrogen alloying to the microstructure and mechanical properties of martensitic stainless steel hardfacing, Surface & Coatings Technology 294 (2016) 115-121.

29)  Jian Yang, Xiaolei Xing, Sha Liu, Changchun Zhao, Yue Zhao, Qingxiang Yang, Structural and chemical contributions on solubility of silicon and carbon in ferrite studied by first-principles calculations, Journal of Alloys and Compounds 695 (2017) 2717-2722.

30)  Xuebing Zhao, Xiaoming Yuan, Sha Liu, Changchun Zhao, Caixia Wang, Yefei Zhou, Qingxiang Yang, Investigation on WC/LaAlO3 heterogeneous nucleation interface by first-principles, Journal of Alloys and Compounds 695 (2017) 1753-1762.

31)  Jibo Wang, Tiantian Liu, Yefei Zhou, Xiaolei Xing, Sha Liu, Yulin Yang, Qingxiang Yang, Effect of nitrogen alloying on the microstructure and abrasive impact wear resistance of Fe-Cr-C-Ti-Nb hardfacing alloy, Surface & Coatings Technology 309 (2017) 1072-1080.

32)  Jing Guo, Ligang Liu, Yunli Feng, Sha Liu, Xuejun Ren, Qingxiang Yang, Crystallographic Characterizations of Eutectic and Secondary Carbides in a Fe-12Cr-2.5Mo-1.5W-3V-1.25C Alloy, Metals and Materials International 23 (2017) 313-319.

33)  Changchun Zhao, Yefei Zhou, Xiaolei Xing, Sha Liu, Xuejun Ren, Qingxiang Yang, Investigation on the relationship between NbC and wear-resistance of Fe matrix composite coatings with different C contents, Applied Surface Science 439 (2018) 468-474.

34)  Changchun Zhao, Yefei Zhou, Xiaolei Xing, Sha Liu, Xuejun Ren, Qingxiang Yang, Precipitation stability and micro-property of (Nb, Ti)C carbides in MMC coating, Journal of Alloys and Compounds 763 (2018) 670-678.

35)  Lixiang Rao, Huan Liu, Sha Liu, Zhijun Shi, Xuejun Ren, Yefei Zhou, Qingxiang Yang, Interface relationship between TiN and Ti substrate by first-principles calculation, Computational Materials Science 155 (2018) 36-47.

36)  Zhijun Shi, Sha Liu, Yefei Zhou, Qingxiang Yang, First-principles calculation on the relationships of hWC/γ-Fe interface, Journal of Physics and Chemistry of Solids 123 (2018) 11-18.

37)  Zhijun Shi, Sha Liu, Jing Guo, Changchun Zhao, Yefei Zhou, Xiaolei Xing, Qingxiang Yang, Investigation on heterogeneous nucleation substrate of Y2O3 as NbC in hypereutectic Fe-Cr-C hardfacing coating by experiment and first-principles calculation, Journal of Materials Science 54 (2019) 10102-10118.

38)  Zhijun Shi, Sha Liu, Yefei Zhou, Xiaolei Xing, Xuejun Ren, Qingxiang Yang, Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research, Journal of Alloys and Compounds 773 (2019) 264-276.

39)  Huan Liu, Xiaoming Yuan, Lixiang Rao, Sha Liu, Zhijun Shi, Yefei Zhou, Qingxiang Yang, Refinement mechanism of NbC by CeO2 in hypereutectic Fe-Cr-C hardfacing coating, Journal of Alloys and Compounds 770 (2019) 1016-1028.

40)  Huan Liu, Xiaolei Xing, Lixiang Rao, Zhijun Shi, Sha Liu, Yefei Zhou, Qingxiang Yang, Interface relation between CeO2/TiC in hypereutectic Fe-Cr-C-Ti-CeO2 hardfacing alloy, Materials Chemistry and Physics 222 (2019) 181-192.

41)  Hailiang Liu, Ke Tong, Xing Feng, Sha Liu, Bin Wen, Temperature-dependent mechanical properties of TaC and HfC, Journal of Materials Science, 58 (2023) 157-169.

科研项目：

(1) Multiscale analysis of precipitate in Al-Cu alloys（Al-Cu合金中析出相的多尺度模拟），欧盟研究项目，2020-03 至 2022-06，138万元，主持

(2) Talent attraction program of the Comunidad de Madrid（马德里大区人才引进基金项目），西班牙研究项目，2019-02 至 2020-02，64万元，主持

(3) M₇C₃碳化物团聚生长模型与微观摩擦磨损行为分子动力学模拟，国家自然科学基金委员会面上项目，2018-01至 2021-12，57万元，参与