First Principles-Based Modeling of materials: Towards Computational Materials Design

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Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to develop physics-based, predictive materials models and may help guide the design of new materials and devices with improved properties.

I will describe recent work on:

  • Mechanical properties. We use MD with first principles-based interatomic potentials to characterize the molecular level mechanisms that govern plastic deformation of metals and molecular materials and how mechanical properties evolve when the characteristic size of the material is reduced to the nanoscale;
  • Condensed-phase chemistry. Using MD with a new class of interatomic potentials that enable the description of chemistry we study the chemical and mechanical response of molecular energetic materials to shock- and thermal loading;
  • Computational materials design. We use MD to design, optimize and characterize of a polymer-based nano-actuator. By way of controlling the device nano-structure at the molecular level we are able to achieve large electrostrictive strains (~5%) at extremely high frequencies (GHz), much higher than possible with today's materials.

In many applications it is necessary to go beyond the temporal and spatial scales of all-atom MD to predict the behavior of macroscopic materials or devices. I will describe recent progress in multi-scale modeling focused at upscaling the MD results via mesoscale modeling of molecular materials and micromechanical models of single crystal plasticity in metals.


Alejandro Strachan is an Assistant Professor of Materials Engineering at Purdue University. He got his doctoral degree in Physics from the University of Buenos Aires, Argentina. Before joining Purdue, Strachan was a staff member at Los Alamos National Laboratory and worked at the California Institute of Technology. Prof. Strachan's research focuses on developing and validating computational methodologies aimed at predicting the behavior of materials from first principles and their application in technologically relevant areas where a molecular-level understanding is lacking and can help solve outstanding problems. Areas of interest include: active and energetic materials, mechanical properties of nanoscale or nano-structured materials, and computational materials design.

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Researchers should cite this work as follows:

  • Alejandro Strachan (2006), "First Principles-Based Modeling of materials: Towards Computational Materials Design,"

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