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 S. 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… 

The electronic and mechanical properties of Fe16N2 up to 150 GPa: First-principles calculation

The electronic and mechanical properties of a tetragonal Fe–N binary compound have been investigated under extreme pressure using density functional theory with the generalized gradient

Electronic structures mechanical and thermal properties of V–C binary compounds

The electronic structure, mechanical and thermal properties of VC, α-V2C, β-V2C, V4C3, V6C5 and V8C7 are investigated systematically by the first principles calculation using density functional

Stability, Magnetism and Hardness of Iron Carbides from First-Principles Calculations

The stability, electronic structure, magnetism and hardness of iron carbides in eight different space groups were investigated by the first-principles calculations. The electron-ion interactions were

Phase stability and elastic properties of Cr-V alloys.

The calculations predict that addition of V to Cr decreases both the bulk modulus and the shear modulus, and enhances the Poisson's ratio, in agreement with experiments, which may contribute to the experimentally observed ductilizing phenomenon in the literature.

Elasticity and anisotropy of Fe3C at high pressures

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
...

References

SHOWING 1-10 OF 43 REFERENCES

Crystalline, electronic, and magnetic structures of θ-Fe3C, χ-Fe5C2, and η-Fe2C from first principle calculation

First principle calculations have been performed to study the crystalline, electronic, and magnetic structures of three iron-carbide systems: θ-Fe3C, χ-Fe5C2, and η-Fe2C. The Kohn-Sham equations were

Elastic properties of the bcc structure of bismuth at high pressure

First-principles calculations of the single-crystal elastic constants of the body-centered cubic phase of bismuth are carried out in the pressure range of 31– 191 GPa. The calculations are performed

First-principles elastic constants and electronic structure of α-Pt2Si and PtSi

We have carried out a first-principles study of the elastic properties and electronic structure for two roomtemperature stable Pt silicide phases, tetragonal a-Pt2Si, and orthorhombic PtSi. We have

Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study

Lattice dynamics of body-centered cubic (bcc) Vb-VIb group transition metals (TM), and B1-type monocarbides and mononitrides of IIIb-VIb transition metals are studied by means of first-principles

Density-functional calculation of static and dynamic properties of GaAs

We present results of "direct" calculations of structure and lattice dynamics of GaAs using local forms of the ionic pseudopotentials and the density functional. The predicted lattice constant, bulk

First-principles elastic constants of α- and θ-Al2O3

Using an efficient strain-stress method, the first-principles elastic constants cij’s of α-Al2O3 and θ-Al2O3 have been predicted within the local density approximation and the generalized gradient