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Accession Number DE2013-1018642
Title First Principles Calculation of Finite Temperature Magnetism in Fe and Fe3C.
Publication Date 2013
Media Count 3p
Personal Author A. Rusanu D. M. Nicholson G. Brown M. Eisenbach
Abstract Density functional calculations have proven to be a useful tool in the study of ground state properties of many materials. The investigation of finite temperature magnetism, on the other hand, has to rely usually on the usage of empirical models that allow the large number of evaluations of the systems Hamiltonian that are required to obtain the phase space sampling needed to obtain the free energy, specific heat, magnetization, susceptibility, and other quantities as function of temperature.
Keywords Electronic structure
Finite element method
Free energy
Functionals
Hamiltonians
Iron
Magnetism
Sampling
Specific heat
Temperature

 
Source Agency Technical Information Center Oak Ridge Tennessee
NTIS Subject Category 46 - Physics
71 - Materials Sciences
Corporate Author Oak Ridge National Lab., TN.
Document Type Technical report
Title Note N/A
NTIS Issue Number 1323
Contract Number DE-AC05-00OR22725

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