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Monte Carlo simulations and experimental observations of templated grain growth in thin platinum films

机译:铂薄膜模板晶粒生长的蒙特卡罗模拟和实验观察

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摘要

Monte Carlo (MC) simulations were used to model microstructural evolution in Pt thin films with epitaxial seed grains buried in a polycrystalline matrix. The key to achieving purely epitaxial films via templated grain growth in such materials is the lateral coalescence of the seeds into a single epitaxial grain. The primary factors in determining whether this event takes place, for a given set of interfacial mobility/energy functions, are the relative initial sizes of the seed grains and polycrystalline matrix grains, and the initial degree of surface coverage of the epitaxial seeds. These characteristics are evaluated by varying the films' initial microstructural parameters, including seed grain size, seed number density, seed surface coverage and polycrystalline matrix grain size. Additional simulations were carried out to investigate the effect of varying the energy and the mobility of seed-matrix interfaces. The critical values of seed-matrix grain size depend on the energy/mobility used, though seed coalescence remains the key criterion for epitaxial grain growth.
机译:蒙特卡罗(MC)模拟用于模拟埋在多晶基体中的外延晶种晶粒的Pt薄膜的微观结构演变。通过在此类材料中实现模板晶粒生长实现纯外延薄膜的关键是晶种横向聚结成单个外延晶粒。对于一组给定的界面迁移率/能量函数,确定该事件是否发生的主要因素是晶种晶粒和多晶基体晶粒的相对初始尺寸,以及外延晶种的初始表面覆盖程度。通过改变薄膜的初始微观结构参数来评估这些特性,包括晶种粒度、晶粒数密度、晶种表面覆盖率和多晶基体晶粒尺寸。此外,还进行了模拟,研究了改变种子-基质界面的能量和迁移率的影响。晶种基质晶粒尺寸的临界值取决于所使用的能量/迁移率,尽管晶种聚结仍然是外延晶粒生长的关键标准。

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