# Structural, elastic and electronic properties of Fe3C from first-principles

@article{Jiang2007StructuralEA, title={Structural, elastic and electronic properties of Fe3C from first-principles}, author={Chao Jiang and Srivilliputhur G. Srinivasan and Alfredo Caro and Stuart Andrew Maloy}, journal={arXiv: Materials Science}, year={2007} }

Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic constants were obtained by computing total energies or stresses as a function of applied strain. Furthermore, six of them were determined from the initial slopes of the calculated longitudinal and transverse acoustic phonon branches along the [100], [010… Expand

#### 98 Citations

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Extreme elastic anisotropy of cementite, Fe3C: first-principles calculations and experimental evidence.

- Materials Science
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First-principles results for the full set of elastic constants (stiffnesses) cij of cementite, Fe3C, revealed an extreme elastic anisotropy with a very small c44 amounting to only about 1/10 of c55… Expand

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Abstract As the vitally important phases in iron and steel, the Fe-C binary compounds are investigated by first-principles calculations combined with quasi-harmonic approximation (QHA). The formation… Expand

Elasticity and anisotropy of Fe3C at high pressures

- Materials Science
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Abstract Using static electronic structure calculations, we determine the equation of state, the full elastic constant tensor and the sound wave velocities of cementite (Fe3C) at pressures up to 410… Expand

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

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A comprehensive computational study of elastic properties of cementite (Fe3C) and its alloyed counterparts (M3C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr2FeC and CrFe2C)… Expand

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