A Multiscale Atomistic Method for Long-Range Electrical Interactions with Application to Multiphysics Calculations in Functional Materials

Abstract

Modern technology is continually evolving and pushing the limits of our understanding of materials. This is especially true at the smallest length scales, where phenomenological and experimental data is challenging to acquire. Computational methodologies are becoming more important in understanding the physics of materials at these small length scales. Multiscale methods, in particular, are playing a prominent role in understanding the importance of defects and how they effect properties. We focus specifically on the Quasicontinuum Method (QC). We extend the local Cauchy-Born QC to long-range Coulombic interactions. We then use the method to simulate electrical and mechanical loading in an ionic solid.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Feb 28, 2016
Accession Number
AD1009832

Entities

People

  • Kaushik Dayal

Organizations

  • Carnegie Mellon University

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Compound Semiconductors
  • Computational Fluid Dynamics
  • Computational Science
  • Crystal Structure
  • Dielectric Permittivity
  • Dielectrics
  • Electromagnetic Fields
  • Materials Laboratories
  • Materials Processing
  • Materials Science
  • Materials Testing
  • Mathematical Analysis
  • Mechanical Properties
  • Mechanics
  • Physics Laboratories
  • Three Dimensional

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry
  • Strategic Security Studies