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Molecular Dynamics Applications in Packaging

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Nano-Bio- Electronic, Photonic and MEMS Packaging

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Abstract

Development of integrated circuits (IC) and semiconductor chips has narrowed dimensions of electronic components to length scales of nanometer size. However, design and manufacture of nano-scale electronic components need extensive understanding of material properties at small length scales, preferably at the atomistic level. Behavior of materials at nanometer scale is significantly influenced by size effects; behaviors of materials significantly change at nanometer level compared in macroscopic world due to size effects. As a result, electronic packaging has to adopt significant design requirements associated with the tremendous reduction in size.

Molecular dynamics (MD) simulation [1–5] was invented as a tool to account for the interactions between basic particles, generally atoms, in small systems of interest. Many attributes of materials can be obtained from MD simulation, at least on a qualitative level and sometimes in more quantitative manner. MD has been utilized as a powerful tool to narrow the number of possible candidate materials for many components in electronic packaging, based on the critical requirements on the material, such as resistance of materials to moisture, stress and thermal cycling, and strength of interfaces. This is achieved by understanding the behavior of the materials with hypothetical structure and composition, reducing or eliminating the need for synthesizing these materials at least during the initial material selection process. Thus, in addition to understanding material behavior, MD can be used to address the inverse problem of designing materials with specific properties for a chosen end use.

In the past decade, MD procedure has experienced explosive growth in its usage in a variety of areas. Here, we give a brief review of MD simulation procedure with particular emphasis to its applications in electronic packaging.

Among all the micro-scale or nano-scale simulation methods (MD, Monte Carlo methods and quantum mechanics), MD serves as a major simulation tool in electronic packaging area. Selection of an appropriate simulation method depends on the length scale of the systems under consideration and the time scale associated with the process of interest that the system is subjected to. Many problems of interest in the packaging area fall within the length scale limits of MD as it is comparable to the relevant size of many electronic packaging devices. Compared to other methods, MD can model most properties and processes at the equilibrium state as well as many nonequilibrium phenomena (such as water diffusion, heat transfer, mechanical deformation) in the packaging area. In addition, MD can be coupled with (1) Monte Carlo methods to incorporate complementary effects within the MD time/length scale domain, (2) quantum mechanics to capture events even at smaller scale and the effects of changes in electronic structures from the changes in atomic positions or structure, and (3) with finite element methods to embed quantum and molecular effects with continuum structural behavior for a material or a device. Depending on the particular property, in most cases molecular simulations can give excellent qualitative results and in many cases very good quantitative results as well. Since there are limitations on time and domain size in MD simulations, one may find difficulties in accurately simulating some of the properties that are realized in a larger domain and longer duration in real materials.

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Acknowledgement

We gratefully acknowledge the financial support from NASA Langley Research Center.

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Authors and Affiliations

  1. Department of Polymer, Textile and Fiber Engineering, Georgia Institute of Technology, Atlanta, GA, USA

    Yao Li & Karl I. Jacob

  2. Langley Research Center, NASA, Hampton, VA, USA

    Jeffrey A. Hinkley

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  1. Yao Li
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  2. Jeffrey A. Hinkley
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  3. Karl I. Jacob
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Correspondence to Yao Li .

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Editors and Affiliations

  1. School of Materials Science &, Georgia Institute of Technology, Ferst Drive NW., 771, Atlanta, 30332-0245, U.S.A.

    C.P. Wong

  2. School of Materials Science &, Georgia Institute of Technology, Ferst Drive NW., 771, Atlanta, 30332-0245, U.S.A.

    Kyoung-Sik Moon

  3. CH5-159, Intel Corporation, W. Chandler Blvd. 5000, Chandler, 85226, U.S.A.

    Yi (Grace) Li

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Li, Y., Hinkley, J.A., Jacob, K.I. (2010). Molecular Dynamics Applications in Packaging. In: Wong, C., Moon, KS., Li, Y. (eds) Nano-Bio- Electronic, Photonic and MEMS Packaging. Springer, Boston, MA. https://doi.org/10.1007/978-1-4419-0040-1_18

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