Development of Ab-initio Multibody Energy Expansions for the Design of Metallic Materials with Extremal Properties

Abstract

Computational design of new materials relies on accurate descriptions of interatomic potentials. Such potentials can be realized within the Multi-Body Expansion (MBE) framework, where the expansions constructed using ab-initio calculations offer a generalized potential that can be used to describe energetics, since energies can be conceived as summations of the small cluster contributions. Furthermore, MBE technique focus on positional degrees of freedom, thus, it would eliminate a significant amount of expensive and time consuming energy minimization required to search for stable phase structures. However, in practice, obtaining the N-body (N>2) potentials is quite a challenging problem and this has been the focus of our work.

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Document Details

Document Type
Technical Report
Publication Date
Oct 31, 2010
Accession Number
ADA545576

Entities

People

  • Nicholas Zabaras

Organizations

  • Cornell University

Tags

DTIC Thesaurus Topics

  • Algorithms
  • Applied Mathematics
  • Bayesian Networks
  • Cartesian Coordinates
  • Computational Science
  • Crystal Structure
  • Data Mining
  • Density Functional Theory
  • Geometry
  • Materials
  • Materials Engineering
  • Materials Processing
  • Materials Science
  • Molecular Dynamics
  • Phase Transformations
  • Solid State Physics
  • Three Dimensional

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Quantum Chemistry
  • Systems Analysis and Design