Purdue University Graduate School
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Enhancing the predictive power of molecular dynamics simulations to further the Materials Genome Initiative

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posted on 2020-12-14, 18:14 authored by Saaketh DesaiSaaketh Desai
Accelerating the development of novel materials is one of the central goals of the Materials Genome Initiative and improving the predictive power of computational
material science methods is critical to attain this goal. Molecular dynamics (MD) is one such computational technique that has been used to study a wide range of materials since its invention in the 1950s. In this work we explore some examples of using and increasing the predictive power of MD simulations to understand materials phenomena and provide guidelines to design tailored materials. We first demonstrate the use of MD simulations as a tool to explore the design space of shape memory alloys, using simple interatomic models to identify characteristics of an integrated coherent second phase that will modify the transformation characteristics of the base shape memory alloy to our desire. Our approach provides guidelines to identify potential coherent phases that will achieve tailored transformation temperatures and hysteresis.

We subsequently explore ideas to enhance the length and time scales accessible via MD simulations. We first discuss the use of kinetic Monte Carlo methods in MD simulations to predict the microstructure evolution of carbon fibers. We ?find our approach to accurately predict the transverse microstructures of carbon fibers, additionally predicting the transverse modulus of these fibers, a quantity difficult to measure via experiments. Another avenue to increase length and time scales accessible via MD simulations is to explore novel implementations of algorithms involved in machine-learned interatomic models to extract performance portability. Our approach here results in significant speedups and an efficient utilization of increasingly common CPU-GPU hybrid architectures.

We finally explore the use of machine learning methods in molecular dynamics, specifically developing machine learning methods to discover interpretable laws directly from data. As examples, we demonstrate the discovery of integration schemes for MD simulations, and the discovery of melting laws for perovskites and single elements. Overall, this work attempts to illustrate how improving the predictive capabilities of molecular dynamics simulations and incorporating machine learning ideas can help us design novel materials, in line with the goals of the Materials Genome Initiative.


Degree Type

  • Doctor of Philosophy


  • Materials Engineering

Campus location

  • West Lafayette

Advisor/Supervisor/Committee Chair

Alejandro Strachan

Additional Committee Member 2

Marisol Koslowski

Additional Committee Member 3

Anter El-Azab

Additional Committee Member 4

Ilias Bilionis