Molecular Modeling and Multiscaling Issues for Electronic Material Applications by Artur Wymyslowski Nancy Iwamoto Matthew Yuen & Haibo Fan

Author:Artur Wymyslowski, Nancy Iwamoto, Matthew Yuen & Haibo Fan
Language: eng
Format: epub
Publisher: Springer International Publishing, Cham

Table 2Effect of obtaining lowest interfacial energy using compression of the Cu2O layer into the epoxy (partially crosslinked, 65 % epoxy linked, as defined in Fig. 9)

Modulus (GPa)

Adhesive interface

Cohesive interface

As-built

1.18

0.80

Initial compression

1.49

1.11

Final compression

1.77

1.66

The initial modulus was determined from the slopes of the deformation vs. energy curve, in tension, by moving selecting and moving a section of the model up into the vacuum in 2A steps. The energies and deformations were used to develop the full stress–strain curve, and a stylized curve is shown in Fig. 10, showing the three major energy regions of interest: the elastic region for modulus, the energy loss, and the energy gain (to gauge energy storage capability). For the adhesive case, the Cu2O layer was moved into the vacuum. For the cohesive interface, the model was divided into two halves, and the top half of the model was separated from the bottom half effectively creating deformation in the polymer with movement into the vacuum (2A steps). Each step was followed by a short 1 ps RT equilibration step to determine energies. As expected, the cohesive and adhesive modulus increased as shown in Table 2, verifying that the densities of the initial state at the interface was crucial. The starting models are shown in Fig. 11, in which the model sizes were approximately 150 nm on a side or a third of the original 50 nm × 50 nm × 50 nm model. Examples of the resulting adhesive and cohesive cases, after the interface has failed, are shown in Fig. 12.

Fig. 10Stylized stress–strain curve or energy-displacement curve resulting from the models, showing the three major energy regions monitored (modulus, energy loss, and energy gain)

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