Bondalyzer: An open source tool and its application in an alloy design case study
Abstract
Though first principles methods may provide insights useful in the design of structural metals and alloys, methods to extract these insights have been slow to mature. We propose that this maturation can be accelerated by providing tools designed to uncover relationships between the angstrom scale structure of the electron density and mechanical properties. In the past, such efforts have been confounded by an inability to calculate or measure local kinetic energy. We have developed software that circumvents this problem by partitioning the charge density space into the smallest regions over which energy is well defined, what we call gradient bundles. We demonstrate the potential utility for this software with example calculations demonstrating that mechanical properties, such as crystallographic stability and local elastic behavior, arise from the structure apparent in the electronic charge density from gradient bundle decomposition. Simply, we hypothesize that gradient bundle decomposition yields an appropriate space in which to search for relationships between electronic structure and properties. Here we propose a two-year program to make our software available to the broader metallurgical community so that this hypothesis may be thoroughly examined. To- ward this end we outline a software development program that will result in an open source version of our software called Bondalyzer. In addition, we outline a case study in which Bondalyzer is used to help uncover the relationships between electronic structure and local elastic properties. Such an understanding will be instrumental in attacking more complex metallurgical properties having to do with fracture and deformation.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 31, 2020
- Source ID
- N000142012794
Entities
People
- Mark E Eberhart
Organizations
- Colorado School of Mines
- Office of Naval Research
- United States Navy