基于分子动力学镁合金塑性变形机制的研究进展

基于分子动力学方法的计算材料科学是研究微纳米尺度变形机理的重要途径,有助于理清镁合金不同塑性变形机制间的详细竞争关系。本文概述了镁合金中滑移、孪生和晶界滑移变形机制的作用机理;简要介绍了分子动力学基本原理和适用于密排六方结构金属的常用势函数;详细阐述了基于分子动力学方法镁合金塑性变形机制的研究进展。在综述目前研究存在问题的基础上,指出开发适用于镁合金多元体系的高精度势函数以及如何实现多个尺度的衔接等方面是今后研究的重要方向。

Research progress in plastic deformation mechanism of Mg alloys based on molecular dynamics

The computational material science based on molecular dynamics method is critical for the investigation of the micro-nano scale plastic deformation, which helps to clarify the competition relationship between different plastic deformation mechanisms of magnesium alloys.The mechanism of slip, twinning and grain boundary sliding in magnesium alloys was summarized;the basic principles of molecular dynamics and the potential functions commonly applied to the hexagonal close-packed structure metals were briefly introduced. Moreover,the research progress of plastic deformation mechanism of Mg alloys based on the molecular dynamics was mainly analyzed. Based on the main problems mentioned above, it was pointed out that the development of high-precision potential function for magnesium alloy multiple systems and how to achieve the relationship of multiple scales will be the focused directions in the further research.