Electronic Structure Methods for the Design of Alloy Chemistry
Abstract
Computational materials science is a comparatively new discipline that may forever alter the way in which materials are made and improved. This discipline seeks to use modeling and simulation to predict the properties of materials that have yet to be made. it is hoped that the ever-increasing power of computation can be harnessed to aid the materials designer and thereby accelerate the pace and reduce the cost of materials development. Because the objective of this new discipline is to aid in the design of materials, its advancement does not rely exclusively on increasingly sophisticated computational models. This advancement also requires the integration of these with traditional approaches to materials design, which make use of processing-structure-property relationships. It is argued here that the established descriptions of molecular structure and bonding can not be placed in the form of processing-structure-property relationships. Before quantum mechanical methods can be used in the discovery of such relationships, a new way to describe bonding is required. In this AFOSR funded program, such a description of the chemical bond was developed. It was shown, for specific phenomena, this new description could be used to construct processing-structure-property relationships. As these relationships were studied, it became evident that intrinsic mechanical properties are controlled by well-characterized boundaries that separate one bond from another. An understanding of how these boundaries move in response to an applied strain is necessary before it will be possible to uncover generalized relationships between the quantum mechanically determined charge density and mechanical properties.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 2001
- Accession Number
- ADA403585
Entities
People
- Mark E Eberhart
Organizations
- Colorado School of Mines