Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

Gorai, Sanjay Kumar; Ghosh, P. S.; Bhattacharya, Chandrani; Arya, A.

doi:10.1063/1.5028596

Cited by 1 publication

(3 citation statements)

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“…In a couple of cases, C 44 has been found to be negative, implying that cementite at 0 K is mechanically unstable (Table 6), [61,87,94]. However, this contradicts experience, and cementite is obviously stable in practice, even at 4.2 K [85].…”

Section: Elastic Properties Of Single Crystals Of Cementitementioning

confidence: 99%

“…The dashed line in each case identifies the Curie temperature. The calculated pressure dependencies of the lattice parameters are as follows [87]: , and Å, where the pressure P is in GPa. …”

Section: Thermal Propertiesmentioning

confidence: 99%

“…A crystal subjected to an elastic strain is only stable if there is a resulting increase in its internal energy [92]. For an orthorhombic crystal, this stability criterion manifests as follows [93]: In a couple of cases, has been found to be negative, implying that cementite at 0 K is mechanically unstable (Table 6), [61,87,94]. However, this contradicts experience, and cementite is obviously stable in practice, even at 4.2 K [85].…”

Section: Elastic Properties Of Single Crystals Of Cementitementioning

confidence: 99%

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Cementite

Bhadeshia

2019

International Materials Reviews

110

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Cementite occurs in steels, in meteorites, possibly at the core of the Earth and has uses in its pure form. It's composition can deviate from Fe 3 C, but not by much because the Fe-C bond contributes to its cohesion. Its crystallographic unit cell is orthorhombic and primitive, with large lattice parameters, explaining its hardness. Many of its properties are anisotropic. Its single-crystal elastic properties have been investigated using first-principles calculations and by clever experiments. The iron atoms in the cell occupy two types of positions with different point symmetries; the four carbon atoms lodge within prismatic interstices. The structure can develop defects such as dislocations, faults and vacancies. Cementite is metallic and ferromagnetic with a Curie temperature of about 187 • C. When alloyed, metallic solutes substitute on to the iron sites; smaller atoms such as boron replace carbon at interstitial sites. This review focuses on cementite as a single phase.

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