铁性智能材料的计算机模拟进展

Progress in Computer Simulations of Ferroic Smart Materials

形状记忆合金、压电和磁致伸缩三类智能材料具有从序参量到畴结构到宏观性质平行的物理性质,将三类智能材料作为一个统一体进行研究是目前国际研究趋势。将三类智能材料进行综合,探寻其共同的物理基础以指导新材料开发是如今铁性智能材料面临的最大挑战。缺陷作为重要的改性手段,在铁性智能材料微结构演化、相稳定、宏观性能方面起到重要作用。重点介绍缺陷在三类智能材料中的重要作用的理论研究及计算机模拟的研究进展以及存在的问题,为寻找高性能化铁性智能材料提供理论方向。

Ferroic smart materials including shape memory alloys, piezoelectric materials, magnetostrictive materials, etc. have similarities from order parameter to domain structure and macro-properties. Modelling these materials based on common physical principles in an integrative fashion might be helpful. However, we still face great challenges in this task,which impact the development and design of new smart materials. It is known that defects play an important role in control- ling the microstructural evolution, phase stability and macro-properties. In this paper, we focus on the simulation studies of the roles of defects in these smart materials and identify potential opportunities in the search for high-performance smart materials.