晶体相场方法模拟纳米孪晶结构

Nano-twin Structure Simulation with Phase Field Crystal Method

  • 摘要: 应用双模晶体相场模型,模拟共格纳米孪晶结构.结果表明:球状晶粒生长成的共格孪晶片层,在共格面上的原子排列有变形,容易出现位错;条状晶粒凝固生长成的共格孪晶界,比用球状晶粒长大生成的共格孪晶界的原子排列整齐.应用晶体相场模型,可以精确计算纳米孪晶带的厚度,设计和控制带内的原子层数,实现人工操纵纳米共格孪晶片层结构,指导实验研究纳米孪晶结构及其与性能的关系.

     

    Abstract: Two-mode phase-field-crystal (PFC) method is used to simulate coherent boundary of nano-twins.It shows that atomic arrangement in coherent twin-grain boundary is not in good order as sphere grains grow and run into each other to form dislocations.Atomic arrangement in coherent twin-grain boundary as band-shape grains colliding each other is more tidy.For designing and controlling numbers of atomic layer in nano-twins,PFC model can be used to realize manipulation for coherent nano-twins structure.It is significant for guiding experiment and revealing nano-twins structure and properties.

     

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