Simulations of Stochastically Fluctuating Hyperfine Interactions

Project Information

distributed-computing, computational-chemistry
Project Status: In Progress
Project Region: Kentucky
Submitted By: Vikram Gazula
Project Email: zacatem1@nku.edu
Project Institution: Northern Kentucky University
Project Address: Kentucky

Project Description

The Materials Modeling Group at Northern Kentucky University uses computer simulation methods to study point defects and diffusion in crystalline materials. The group has studied both ceramic and metallic materials, but recent efforts have focused on intermetallic compounds with funding support from the National Science Foundation (RUI: Search for Verifiable Complex Diffusion Mechanisms, grant number DMR 15-08189). Intermetallic compounds are used throughout industry with applications in fields ranging from medicine to defense. A key to developing new, improved intermetallic materials is developing a better fundamental understanding of how atomic-scale defects affect materials properties and how atoms move in these compounds. Research activities in this group are divided into two projects: use of computer simulations (1) to predict defect and diffusion properties in intermetallic and other crystalline materials and (2) to help interpret data obtained from a class of experimental techniques called hyperfine methods.

A class of experimental techniques known as hyperfine methods measure interactions between tracer nuclei and extranuclear electromagnetic fields (the hyperfine interaction). This set of methods can be used to study, as examples, magnetic structure and atomic-scale symmetry-breaking caused by point defects in crystalline materials. If measured interactions fluctuate at a rate comparable to the inverse time-scale of the hyperfine method, spectra will be damped and degree of damping related to the interaction fluctuation rate. In such a case, hyperfine methods can be used to study spin fluctuations and atomic jumps of point defects.

The purpose of this project is to simulate hyperfine spectra in the presence of fluctuating hyperfine interactions using stochastic models customized to describe the physics and chemistry of a problem of interest. This allows prediction of interesting systems to study experimentally, interpretation of experimental results, and, when incorporated with fitting software, determination of measured hyperfine fluctuation rates.

Project Information

distributed-computing, computational-chemistry
Project Status: In Progress
Project Region: Kentucky
Submitted By: Vikram Gazula
Project Email: zacatem1@nku.edu
Project Institution: Northern Kentucky University
Project Address: Kentucky

Project Description

The Materials Modeling Group at Northern Kentucky University uses computer simulation methods to study point defects and diffusion in crystalline materials. The group has studied both ceramic and metallic materials, but recent efforts have focused on intermetallic compounds with funding support from the National Science Foundation (RUI: Search for Verifiable Complex Diffusion Mechanisms, grant number DMR 15-08189). Intermetallic compounds are used throughout industry with applications in fields ranging from medicine to defense. A key to developing new, improved intermetallic materials is developing a better fundamental understanding of how atomic-scale defects affect materials properties and how atoms move in these compounds. Research activities in this group are divided into two projects: use of computer simulations (1) to predict defect and diffusion properties in intermetallic and other crystalline materials and (2) to help interpret data obtained from a class of experimental techniques called hyperfine methods.

A class of experimental techniques known as hyperfine methods measure interactions between tracer nuclei and extranuclear electromagnetic fields (the hyperfine interaction). This set of methods can be used to study, as examples, magnetic structure and atomic-scale symmetry-breaking caused by point defects in crystalline materials. If measured interactions fluctuate at a rate comparable to the inverse time-scale of the hyperfine method, spectra will be damped and degree of damping related to the interaction fluctuation rate. In such a case, hyperfine methods can be used to study spin fluctuations and atomic jumps of point defects.

The purpose of this project is to simulate hyperfine spectra in the presence of fluctuating hyperfine interactions using stochastic models customized to describe the physics and chemistry of a problem of interest. This allows prediction of interesting systems to study experimentally, interpretation of experimental results, and, when incorporated with fitting software, determination of measured hyperfine fluctuation rates.