Restricted Research - Award List, Note/Discussion Page
Fiscal Year: 2023
1865 The University of Texas at El Paso (143753)
Principal Investigator: Munoz Jr,Jorge Alberto
Total Amount of Contract, Award, or Gift (Annual before 2011): $ 249,068
Exceeds $250,000 (Is it flagged?): No
Start and End Dates: 6/1/22 - 5/31/24
Restricted Research: YES
Academic Discipline: Physics
Department, Center, School, or Institute: Physics
Title of Contract, Award, or Gift: LEAPS-MPS: Spin-lattice interaction in paramagnetic cubic iron at high pressure
Name of Granting or Contracting Agency/Entity:
NATIONAL SCIENCE FOUNDATION
CFDA Link: NSF
47.049
Program Title:
Mathematical and Physical Sciences
CFDA Linked: Mathematical and Physical Sciences
Note:
The effect of finite-temperature magnetic excitations on the structure and atomistic dynamics of materials is severely understudied. This is in part because accurate calculations are computationally expensive, so paramagnetic states are almost always treated as nonmagnetic. This can lead to dramatically wrong predictions for phase stability. We propose to constrain the Born-von Karman (BvK) force constant space using evolutionary computation and perform machine learning using Gaussian process regression and marginalized graph kernels to improve predictions.
Discussion: No discussion notes