First principles finite temperature magnetism of defects in Fe using Wang-Landau method
ORAL
Abstract
Magnetic structure of materials with defects presents a strong dependence on local atomic arrangements. This dependence affects mechanical, magneto-caloric, and magnetization properties. Insights into thermodynamic and magnetic fluctuations at defects in Fe are obtained from first principle analysis by deploying the first principle local self consistent multiple scattering method(LSMS) and Wang-Landau statistical method. The computation of thermodynamic properties requires the sampling of a large number of configurations. To reduce the computational effort a Heisenberg model will be used to speed the configuration sampling procedures. The approach will be demonstrated for Fe systems and will address the magnetic structure of defects.
*This work was supported by the Center for Defect Physics, an Energy Frontier Research Center funded by the US DoE, Office of Science, Office of Basic Energy Sciences. Calculations performed at the National Center for Computational Sciences.
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