Research area: Long-time scale atomic simulation and multi-scale simulation of material microstructure design and forming process design
1. Long-time-scale atomic simulation
Addressing the issue of traditional molecular dynamics simulations being time-limited and struggling to analyze long-time-scale physical phenomena (such as diffusion, plastic deformation, etc.), we conducted research on long-time-scale atomic simulation algorithms based on potential energy surface scanning, achieving long-term simulations and low-velocity loading at the atomic scale. Based on actual physical problems, we developed computational modules incorporating various functions such as degenerate state search, driving function self-learning, and constant strain rate loading, utilizing the LMAMPS framework.
Representative articles:
[1]Xin Yan and Pradeep Sharma, "Time-scaling in atomistics and the rate-dependent mechanical behavior of nanostructures", Nano Letters, 16.6 (2016): 3487-3492.
[2] Wenqing Zhu, Yao Deng, Junjie Liu, Xin Yan* and Xiaoding Wei*, "Strain-dependent transition of the relaxation dynamics in metallic glasses", Modeling and Simulation in Materials Science and Engineering 32 (2024):035026
[3] Jiao Wen, Jingyong Sun*, Boxuan Du, Yu Chen, and Xin Yan*,"The interfacial stability of single crystal superalloy affected by the phase structure of the Ni-Al coating", Scripta Materialia,227 (2023): 115297
[4]Xin Yan, Afif Gouissem, Pradeep R. Guduru and Pradeep Sharma*, "Elucidating the atomistic mechanisms underpinning plasticity in Li-Si nano-structures", Physical Review Materials, 1(2017): 055401
[5]Faezeh Darbaniyan, Xin Yan*and Pradeep Sharma*,"an atomistic perspective on the effect of strain rate and lithium fraction on the mechanical behavior of silicon electrodes", Journal of Applied Mechanics,87(2020): 031011
[6]Xin Yan, Penghui Cao, Weiwei Tao, Pradeep Sharma, and Harold S. Park, "Atomistic modeling at experimental strain rates and time scales", Journal of Physics D：Applied Physics, 49 (2016): 493002
[7]Yan Xin, Afif Gouissem, and Pradeep Sharma. "Atomistic insights into Li-ion diffusion in amorphous silicon." Mechanics of Materials 91 (2015): 306-312.
2. Micro mechanism of material failure and processing
Addressing the unclear microscopic mechanism of the formation and evolution of interfaces between heterogeneous materials during the component forming process, research is conducted on the microscopic thermomechanical mechanism of materials. The research content includes the analysis of the microscopic thermomechanical properties of interfaces in high-temperature alloy coatings and fiber-reinforced composites.
Representative articles:
[1] Xin Yan*, Md Sojib Kaisarb, Rubayet Hassanb, Fatemeh Ahmadpoor*. "Buckling and imperfection sensitivity of fluctuating one and two dimensional nanostructures." Journal of the Mechanics and Physics of Solids 206 (2026): 106342.
[2] Hassan, Rubayet, Mingze Cai, Anh Vo, Samaneh Farokhirad, Xin Yan* and Fatemeh Ahmadpoor*. "Entropic pressure on a confined biological vesicle with surface tension." Journal of the Mechanics and Physics of Solids (2025): 106193.
[3]Yizhong Guo, Jiao Teng, Guo Yang, Ang Li, Yao Deng, Chengpeng Yang, Lihua Wang*, Xin Yan*, Ze Zhang, Xiaoyan Li, En Ma, and Xiaodong Han*,"In situ observation of atomic-scale processes accomplishing grain rotation at mixed grain boundaries ", Acta Materialia 241 (2022): 118386
[4] Siqin Liu, Yanan Zhang, Xin Yan*, Wuxiang Zhang, and Xilun Ding. "Interfacial effects on thermal conductive properties in PEEK composites." International Journal of Heat and Mass Transfer 246 (2025): 127037
[5]Zhanxin Wang, Yizhong Guo, Yan Ma, Chengpeng Yang, Yadi Zhai*, Xin Yan*, Lihua Wang*, and Xiaodong Han, "Effects of twin thicknesses on incoherent twin-boundary structures in face-centered cubic metals", Science China Materials 66.11(2023):4342-4348
[6]Libo Fu, Deli Kong, Chengpeng Yang, Jiao Teng, Yan Lu, Yizhong Guo, Guo Yang, Xin Yan*, Pan Liu, Mingwei Chen, Ze Zhang, Lihua Wang* and Xiaodong Han*, “Ultra-high strength yet superplasticity in a hetero-grain-sized nanocrystalline Au nanowire", Journal of Materials Science & Technology,101 (2022): 95-106
[7] Yu Chen, Shengjie Tang, and Xin Yan* "Manipulating the crack path through the surface functional groups of MXenes", Nanoscale,14(2022):144169
[8] Zhang, Qi, Yu Chen, Yifan Zhang, Jingyong Sun, Mingjun Hu, Xin Yan*, Kaijun Yuan*, Xueming Yang, and Jiebo Li*. "Surface Oxidation Modulates the Interfacial and Lateral Thermal Migration of MXene (Ti3C2T x) Flakes." The Journal of Physical Chemistry Letters 11, no. 22 (2020): 9521-9527.
3. Cross-scale simulation of composite materials
Addressing the unclear microscopic process mechanism of continuous fiber-reinforced 3D printing, we conducted research on the process mechanism of continuous fiber-reinforced composite materials through atomic simulation-phase field coupling. We established a micro-mesoscale process state database and proposed a data model to assist in the collaborative suppression strategy of combined defects under complex thermomechanical loads.
Representative articles:
[1] Wang, Shenru, Xin Yan*, Baoning Chang, Siqin Liu, Lihua Shao, Wuxiang Zhang*, Yingdan Zhu*, and Xilun Ding, "Atomistic Modeling of the Effect of Temperature on Interfacial Properties of 3D-Printed Continuous Carbon Fiber-Reinforced Polyamide 6 Composite: From Processing to Loading", ACS Applied Materials & Interfaces, 15, no. 48 (2023): 56454-56463
[2]Wang, Shenru, Xin Yan*, Baoning Chang, Jiae Zhang, Siqin Liu, Fei Liu, Junfan Shang，Li-Hua Shao, Sha Yin, Wuxiang Zhang*，Yingdan Zhu*，Xilun Ding, "A review on modeling strategies in understanding the process mechanism of 3D printed continuous fiber-reinforced thermoplastic composites." Journal of Manufacturing Processes 145 (2025): 46-70
[3]Huiyuan Wang#, Siqin Liu#, Xincheng Yin#, Mingming Huang, Yanzhe Fu, Xun Chen, Chao Wang，Jingyong Sun, Xin Yan∗, Jianmin Han∗, Jiping Yang, Zhijian Wang∗, Lizhen Wang, Yubo Fan∗ and Jiebo Li∗. "Polar-coordinate line-projection light-curing continuous 3D printing for tubular structures." International Journal of Extreme Manufacturing 6, no. 4 (2024): 045004
[4]燕鑫, 王莘儒, 刘思琴, 等. 连续纤维增强热塑性复合材料构件增材制造工艺力学及机制的多尺度模拟研究进展[J]. 复合材料学报, 2024, 41(9): 4502-4517.