Voronoi Based Nanocrystalline Generation Algorithm for Atomistic Simulations

Abstract

The objective herein is to discuss an algorithm for generating nanocrystalline structures for use in molecular dynamics simulations. This algorithm employs Voronoi tessellations to populate grains using atomic coordinates obtained from a set of reference structures. To ensure a realistic grain morphology, a shell-based, geometric packing algorithm is used to assign grain centers. Optimized placement of centers represents an improvement over traditional Voronoi methods that rely on random placement by ensuring a consistent grain size and realistic grain geometry. Careful tracking of the grain centers and the atomic structure within grains allows the user to rescale a previously built nanostructure, resulting in larger or smaller grains with consistent grain morphology. This algorithm can be used to generate a wide variety of granular nanostructures including nano-twinned metals, alloyed nanocrystals, and multiphase nanocrystals.

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Document Details

Document Type
Technical Report
Publication Date
Dec 22, 2016
Accession Number
AD1023687

Entities

People

  • Daniel Foley
  • Garritt J Tucker
  • Mark Tschopp
  • Shawn P Coleman

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Atomic Structure
  • Cell Size
  • Crystal Structure
  • Crystals
  • Demographic Cohorts
  • Dynamics
  • Geometry
  • Grain Size
  • Materials
  • Mechanical Properties
  • Military Research
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Nanocrystals
  • Nanostructures
  • Simulations

Readers

  • Computational Fluid Dynamics (CFD)
  • Graph Algorithms and Convex Optimization.
  • Powder metallurgy of Titanium alloys.

Technology Areas

  • Microelectronics