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Title: Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles

Abstract

First-principles calculations, based on density functional theory (DFT), are used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe{sub 4}C. Our results show that c-Fe{sub 4}C has ferromagnetic (FM) ground state as compared with antiferromagnetic (AFM) and nonmagnetic (NM) states. To study the phase stability of c-Fe{sub 4}C, BCC Fe{sub 4}C, FCC Fe{sub 4}C, and BCC Fe{sub 16}C, where C is considered at tetrahedral and octahedral interstitial sites, are also considered. The formation energy of c-Fe{sub 4}C is smaller than BCC Fe{sub 4}C but the shear moduli of c-Fe{sub 4}C is negative in both the FM and AFM states indicating that c-Fe{sub 4}C is dynamically not stable in the magnetic (FM/AFM) state. NM state has positive shear moduli which illustrates that the instability in c-Fe{sub 4}C is due to magnetism and can lead to soft phonon modes. The calculated formation energy also shows that c-Fe{sub 4}C has higher formation energy than the FCC Fe{sub 4}C indicating no possibility of c-Fe{sub 4}C in low carbon steels at low temperature. The magnetic moment of Fe in c-Fe{sub 4}C is also sensitive to lattice deformation and the electronic structure reveals the itinerant nature of electrons responsible for metallic behaviormore » of c-Fe{sub 4}C.« less

Authors:
;  [1]
  1. Quaid-i-Azam University, Department of Physics (Pakistan)
Publication Date:
OSTI Identifier:
22774117
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 2; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; BCC LATTICES; CARBON STEELS; DEFORMATION; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; FORMATION HEAT; GROUND STATES; INTERSTITIALS; IRON CARBIDES; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; PHASE STABILITY; PHONONS; SHEAR; TEMPERATURE RANGE 0065-0273 K

Citation Formats

Rahman, Gul, and Jan, Haseen Ullah. Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4224-0.
Rahman, Gul, & Jan, Haseen Ullah. Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles. United States. doi:10.1007/S10948-017-4224-0.
Rahman, Gul, and Jan, Haseen Ullah. Thu . "Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles". United States. doi:10.1007/S10948-017-4224-0.
@article{osti_22774117,
title = {Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles},
author = {Rahman, Gul and Jan, Haseen Ullah},
abstractNote = {First-principles calculations, based on density functional theory (DFT), are used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe{sub 4}C. Our results show that c-Fe{sub 4}C has ferromagnetic (FM) ground state as compared with antiferromagnetic (AFM) and nonmagnetic (NM) states. To study the phase stability of c-Fe{sub 4}C, BCC Fe{sub 4}C, FCC Fe{sub 4}C, and BCC Fe{sub 16}C, where C is considered at tetrahedral and octahedral interstitial sites, are also considered. The formation energy of c-Fe{sub 4}C is smaller than BCC Fe{sub 4}C but the shear moduli of c-Fe{sub 4}C is negative in both the FM and AFM states indicating that c-Fe{sub 4}C is dynamically not stable in the magnetic (FM/AFM) state. NM state has positive shear moduli which illustrates that the instability in c-Fe{sub 4}C is due to magnetism and can lead to soft phonon modes. The calculated formation energy also shows that c-Fe{sub 4}C has higher formation energy than the FCC Fe{sub 4}C indicating no possibility of c-Fe{sub 4}C in low carbon steels at low temperature. The magnetic moment of Fe in c-Fe{sub 4}C is also sensitive to lattice deformation and the electronic structure reveals the itinerant nature of electrons responsible for metallic behavior of c-Fe{sub 4}C.},
doi = {10.1007/S10948-017-4224-0},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 2,
volume = 31,
place = {United States},
year = {2018},
month = {2}
}