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Elastic and Magnetic Properties of Cubic Fe4C from First-Principles

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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)-Fe4C. Our results show that c-Fe4C has ferromagnetic (FM) ground state as compared with antiferromagnetic (AFM) and nonmagnetic (NM) states. To study the phase stability of c-Fe4C, BCC Fe4C, FCC Fe4C, and BCC Fe16C, where C is considered at tetrahedral and octahedral interstitial sites, are also considered. The formation energy of c-Fe4C is smaller than BCC Fe4C but the shear moduli of c-Fe4C is negative in both the FM and AFM states indicating that c-Fe4C is dynamically not stable in the magnetic (FM/AFM) state. NM state has positive shear moduli which illustrates that the instability in c-Fe4C is due to magnetism and can lead to soft phonon modes. The calculated formation energy also shows that c-Fe4C has higher formation energy than the FCC Fe4C indicating no possibility of c-Fe4C in low carbon steels at low temperature. The magnetic moment of Fe in c-Fe4C is also sensitive to lattice deformation and the electronic structure reveals the itinerant nature of electrons responsible for metallic behavior of c-Fe4C.

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Acknowledgement

Gul Rahman acknowledges the cluster facilities of NCP, Pakistan.

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  1. Department of Physics, Quaid-i-Azam University, Islamabad, 45320, Pakistan

    Gul Rahman & Haseen Ullah Jan

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  1. Gul Rahman
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  2. Haseen Ullah Jan
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Correspondence to Gul Rahman.

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Rahman, G., Jan, H.U. Elastic and Magnetic Properties of Cubic Fe4C from First-Principles. J Supercond Nov Magn 31, 405–411 (2018). https://doi.org/10.1007/s10948-017-4224-0

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