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Multiscale Mechanical Analysis Of Silicon Nanostructures By Combined Finite Temperature Models

机译：组合有限温度模型对硅纳米结构的多尺度力学分析

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摘要

A multiscale model based on finite element method is proposed for mechanical analysis of silicon nanostructures at finite temperature. By using a criterion based on the Helmholtz free energy, appropriate lattice dynamics- models are seamlessly combined to compute mechanical properties. At each computational point, if the Helmholtz free energy calculated from the local quasiharmonic model (LQHM) is close enough to that computed from the quasiharmonic model in the reciprocal space (QHMK), the LQHM model is used to calculate the mechanical properties, otherwise, the QHMK model is used. By using a silicon nanostructure as an example, it is shown that the combined QHMK/LQHM multiscale model significantly reduces the computational cost but maintains the accuracy of the full QHMK model. Molecular dynamics results are also used for validation of the combined multiscale model.
机译：提出了一种基于有限元方法的多尺度模型，用于有限温度下硅纳米结构的力学分析。通过使用基于亥姆霍兹自由能的标准，可以无缝地组合适当的晶格动力学模型以计算机械性能。在每个计算点上，如果根据局部拟谐波模型（LQHM）计算的亥姆霍兹自由能与根据互易空间（QHMK）的拟谐波模型计算的亥姆霍兹自由能足够接近，则可以使用LQHM模型来计算机械性能，否则，使用QHMK模型。以硅纳米结构为例，表明组合的QHMK / LQHM多尺度模型显着降低了计算成本，但保持了完整QHMK模型的准确性。分子动力学结果也用于验证组合多尺度模型。

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