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Mechanical, electrical and thermal performance of the joints made between circuit components is heavily dependent on the soldering process and the soldering alloy. As Pb-based solders are being phased out from commercial use, research is being carried out to develop newer alloys to match the performance characteristics of Pb-based solders. Computational modeling has been widely used to investigate the performance of new alloy combinations, leading to the requirements for the development of multiscale modeling of an intermetallic joint. To determine the feasibility of such an efficient scaling process, we are trying to simulate mechanical and thermal characteristics across ab initio and classical molecular dynamic implementations. We employ ab initio modeling using density functional theory on a supercell and compare the results for the same structure using classical molecular dynamics. The outcome from the comparison of the results from the two methods is expected to enable us to investigate the role of multi-scale modeling in predicting the properties of alloys at improved rates while maintaining the accuracy of results.



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Investigation of properties of alloys through multiscale computational modeling