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Thermophysical properties of paramagnetic Fe from first principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. National University of Science and Technology, Russia.ORCID iD: 0000-0002-9920-5393
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 22, 224406Article in journal (Refereed) Published
Abstract [en]

A computationally efficient, yet general, free-energy modeling scheme is developed based on first-principles calculations. Finite-temperature disorder associated with the fast (electronic and magnetic) degrees of freedom is directly included in the electronic structure calculations, whereas the vibrational free energy is evaluated by a proposed model that uses elastic constants to calculate average sound velocity of the quasiharmonic Debye model. The proposed scheme is tested by calculating the lattice parameter, heat capacity, and single-crystal elastic constants of alpha-, gamma-, and delta-iron as functions of temperature in the range 1000-1800 K. The calculations accurately reproduce the well-established experimental data on thermal expansion and heat capacity of gamma- and delta-iron. Electronic and magnetic excitations are shown to account for about 20% of the heat capacity for the two phases. Nonphonon contributions to thermal expansion are 12% and 10% for alpha- and delta-Fe and about 30% for gamma-Fe. The elastic properties predicted by the model are in good agreement with those obtained in previous theoretical treatments of paramagnetic phases of iron, as well as with the bulk moduli derived from isothermal compressibility measurements [N. Tsujino et al., Earth Planet. Sci. Lett. 375, 244 (2013)]. Less agreement is found between theoretically calculated and experimentally derived single-crystal elastic constants of gamma- and delta-iron.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 96, no 22, 224406
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-220460DOI: 10.1103/PhysRevB.96.224406ISI: 000417075100001OAI: oai:DiVA.org:kth-220460DiVA: diva2:1170409
Funder
VINNOVASwedish National Infrastructure for Computing (SNIC), 2015/16-50
Note

QC 20180103

Available from: 2018-01-03 Created: 2018-01-03 Last updated: 2018-01-03Bibliographically approved

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Ehteshami, HosseinKorzhavyi, Pavel A.

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