Atomistic Modeling of Materials Defects Using Phase Field Crystal Approach

Kuo-An Wu
National Tsing Hua University

The phase field crystal method is capable of modeling atomistic details of materials but on diffusive time scales. It has been shown to successfully model elasticity and interfacial properties in many materials processing applications. The discrete description of lattices in the phase field crystal model naturally gives rise to crystalline planes and dislocation structures. The influence of discrete nature of lattices and dislocations on material properties is discussed. For example, the discreteness of grain boundary structures results in grain rotation and grain translation which is shown to play an important role in morphology of nanocrystalline grain growth. The fundamentals of the phase field crystal model and examples will be given.

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