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外磁场下Al2O3/FeCo界面的力学性质:分子动力学研究

Mechanical Properties of Al2O3/FeCo Interface under Magnetic Field: A Molecular Dynamics Study

  • 摘要: 金属-陶瓷复合材料结合了金属和陶瓷的优异性能,具有高强度、稳定性和耐腐蚀性等优点. Al2O3/FeCo复合材料已被证明可以用作催化剂、微波吸收材料和增强导磁介质等. 在原子尺度上理解Al2O3/FeCo界面的力学性质和动力学行为,可以促进金属-陶瓷复合材料的设计和应用. 本文使用分子动力学模拟方法得到Al2O3/FeCo界面的杨氏模量和扩散系数,在原子尺度上阐明了Al2O3/FeCo界面的结构特征,并研究了原子磁性和外加磁场对界面的影响. 模拟结果表明,在室温和高温下,与纯的Al2O3和FeCo合金相比,Al2O3/FeCo界面的杨氏模量显著提高. 在考虑原子磁性并施加外磁场的作用下,Al2O3/FeCo界面的杨氏模量在300 K和500 K时分别达到了612 GPa和602 GPa. 此外,界面的平均密度、扩散系数和径向分布函数也发生了显著变化.

     

    Abstract: Metal-ceramic composites combine the excellent properties of metals and ceramics, which have high strength, stability, and corrosion resistance. Al2O3/FeCo composites have been proven to be useful in applications such as catalysts, microwave absorption materials, and enhanced permeability dielectric. The understanding of the mechanical properties and dynamics at the atomic scale of the Al2O3/FeCo interface can promote the design and exploitment of metal-ceramic composites. In this work, we have obtained Young’s modulus and diffusion coefficient of the Al2O3/FeCo interface using molecular dynamics simulation, elucidated the structural characteristics of the Al2O3/FeCo interface at the atomic scale, and investigated the impact of atomic magnetism and the external magnetic field on the interface. Simulated results show that Young’s modulus of the Al2O3/FeCo interface is significantly improved compared with pure Al2O3 and FeCo alloy at room and high temperatures. When the atomic magnetism and the external magnetic field are applied, Young’s modulus of the Al2O3/FeCo interface further increases to 612 GPa at 300 K and 602 GPa at 500 K. Moreover, the average density, diffusion coefficient, and radial distribution function are found to be modified substantially. This study will shed light on the atomistic investigations of the metal-ceramic composites.

     

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