1. 1Cr11Ni2W2MoV不锈钢和TC6钛合金的渗氮反应扩散过程模拟，科技攻关项目，项目经费33万元，2022.1~2023.12，主持;
2. 9Cr18Mo阀套淬火工艺变形仿真模拟，科技攻关项目，项目经费21.79万元，2021.1~2022.12，主持;
3. α-MnO2纳米棒/聚苯烯腈异质界面电子离域活性研究，江西省自然科学基金，项目经费6万元，2020.6~2022.12,主持;
4.18Cr2Ni4WA齿轮样件渗碳和淬火工艺变形仿真模拟，科技攻关项目，项目经费15万元，2020.6~2020.12, 主持;
5.激光作用下纳米YSZ/Ni核壳粒子的溶凝行为研究, 国家钛及稀有金属粉末冶金工程技术研究中心开放课题, 项目经费3万元,2019.1~2021.12, 主持;
6.纳米α-MnO2棒的模型构建及其去除锑离子的循环可行性分析, 江西省教育厅基金，项目经费3万元,2017.1~2018.12, 主持;
7.基于结构搜索新方法研究局域原子结构对称性影响非晶合金形核优先性，江西省自然科学基金，项目经费5万元，2013.4~2016.3,主持;
8.基于团簇结构遗传性研究的快凝液态合金形核优先性分析，江西省教育厅基金，1.5万元，2011.1~2012.12,主持;
9.形状记忆合金管接头的结构优化实验与模拟，科技攻关项目，项目经费68万元，2011.8~2013.12, 主持;
课题组有较好的研究基础和计算模拟的软硬件条件，欢迎有志于纳米材料模拟与设计、有较好材料科学及数理基础、对材料基因工程感兴趣的朋友联系交流。
近五年发表的科技论文：
1、Pengsen Zhao,Guifa Li*,Haizhong Zheng, Shiqiang Lu, Ping Peng. Insight into the surface activity of defect structure in ɑ‑MnO2 nanorod: first-principles research, Scientific Reports, 2021, 11(2): 4751(1)-(11).
2、Haitang Huang, Guifa Li*, Xuan Xiao, Shiqiang Lu, Ping Peng. Micromechanism in fracture toughness of NbCr2 laves phase improved by nickel alloying: first-principles calculation. Journal of Alloys and Compounds, 2021, 857:158040(1)~(8).
3、Peifeng Zhou, Guifa Li, Yongqing Zhang, Yuncheng Wang, Haizhong Zheng, Bintian Li, Ping Peng.Infiltration mechanism of Ca-Mg-Al-silicate (CMAS) melt on Yttria stabilized zirconia (YSZ) columnar crystal at high temperature: First-principles research. Applied Surface Science, 2020,513:145712(1)-(8).
4、Ronghui Cai, Guifa Li, Linli Hu, Xiaoyong Shu, Haizhong Zheng, and Qiang Xing.Effect of reduced graphene oxide on the properties of Cu-Zr-La alloy for electrical contacts. Metal Science and Heat Treatment, 2020,62:229-233.
5、Zheng Chen, Haizhong Zheng*, Guifa Li*, Hongxi Li, Ping Peng. Mechanism of crack nucleation and growth in YSZ thermal barrier coatings corroded by CMAS at high temperatures: First-principles calculation. Corrosion Science,2018, 142:258-265. (IF=4.862)
6、Guifa Li*, Pengsen Zhao, Haizhong Zheng, Lixia Yang, Shiqiang Lu, Ping Peng. Research on the removal mechanism of antimony on α-MnO2 nanorod in aqueous solution: DFT + U method.Journal of Hazardous Materials,2018, 354:8-16. (IF=6.065)
7、Pengsen Zhao, Guifa Li*, Bingtian Li, Haizhong Zheng, Shiqiang Lu,Ping Peng.Evolution Mechanism of Metallic Dioxide MO2(M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research. Journal of Nanomaterials, 2018,2018:1-14. (IF=2.207)
8、Haizhong Zheng*, Bingtian Li, Yong Tan, Guifa Li*, Xiaoyong Shu, Ping Peng. Derivative effect of laser cladding on interface stability of YSZ@Ni coating on GH4169 alloy: An experimental and theoretical study.Applied Surface Science, 2018,427:1105-1113.
9、Zheng Chen, Li Guifa*, Haizhong Zheng, Xiaoyong Shu, Jianping Zou, Ping Peng. Mechanism of surface effect and selective catalytic performance of MnO2 nanorod:DFT+U study. Applied Surface Science, 2017, 420:205-213. (IF=4.439)
10、Guifa Li*, Haizhong Zheng, Xiaoyong Shu, Ping Peng. Structural Stability of Characteristic Interface for NiTi/Nb Nanowire: First-principle Study. Metals and Materials International, 2016,22(1):69-74.(IF=1.952)
11、Jiayi Yin(学生)，Guifa Li*，Yunli Si，Guan Ying，Ping Peng. Micromechanism of Cu and Fe alloying process on the martensitic phase transformation of NiTi-based alloys: First-principles calculation. Journal of Structure Chemistry, 2015,56:1051-1057. (IF=0.477)
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