Atomistic Simulation on the Structure and Lattice Vibrations of Fe7-xCrxC3 Carbides

Zhen Feng Zhang; Ping Qian; Jin Chun Li; Jiang Shen

doi:10.4028/www.scientific.net/AMR.591-593.912

Paper Titles

The Interface Behavior of Micro Overmolding
p.896

Impacts on the Particle Size and Shape of Silica Sands by Different Methods of Cooling
p.900

Failure Analysis of Axle Sleeve Made from 2Cr13 Steel
p.904

The Finite Element Analysis of Flow Field and Temperature Field in the Molten Pool of Surface Treatment by Electron Beam
p.908

Atomistic Simulation on the Structure and Lattice Vibrations of Fe_7-xCr_xC₃ Carbides
p.912

Study on the Microstructure and Properties of Laser Remelted Ceramic Coatings on Low Carbon Steel Surface
p.917

Influence of Sputtering Power on the Structure and Photoelectric Property of Ga Doped ZnO Films
p.922

Study on the Abrasive Wear of Chromeplate Piston Ring and Cylinder Jacket Made by Different Materials
p.927

Luminescence Properties and Energy Transfer of Sm³⁺-Eu³⁺ Co-Doped Gd₂(MoO₄)₃ Red Phosphors
p.931

HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 591-593Atomistic Simulation on the Structure and Lattice...

Atomistic Simulation on the Structure and Lattice Vibrations of Fe_7-xCr_xC₃ Carbides

Abstract:

The phase stability and site preference of transition metal carbides Cr in Fe7-xCrxC3 are studied based on the pair potentials obtained by the lattice inversion method. The lattice constants and cohesive energy of Fe7-xCrxC3 with the content x are calculated. The results show that Cr atoms substitute for Fe with a strong preference for the 6c1 sites and the order of site preference is 6c1, 6c2 and 2b. Calculated lattice parameters are in good agreement with the experimental data. Moreover, the total and partial phonon densities of states are first evaluated for the Fe7-xCrxC3 compounds with the hexagonal structure. We also provide some information on the vibrational properties of transition metal carbides, such as the specific heat and Debye temperature were also evaluated.

You might also be interested in these eBooks

Manufacturing Engineering and Automation II

View Preview

Info:

Periodical:

Advanced Materials Research (Volumes 591-593)

Pages:

912-916

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.591-593.912

Citation:

Cite this paper

Online since:

November 2012

Authors:

Zhen Feng Zhang, Ping Qian, Jin Chun Li, Jiang Shen

Keywords:

Interatomic Potentials, Lattice Vibration, Site Preference, Transition Metal Carbides

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] B. Xu, J.J. Cui, M.S. Li, C.M. Li, F.M. Chu and L.M. Feng Chin. Phys. Lett. Vol. 22 (2005), p.478

Google Scholar

[2] T.X. Yang, Q. Cheng, H.B. Xu and Y.X. Wang Acta Phys. Sin. Vol. 59 (2010), p.4919

Google Scholar

[3] R. Benz, J. Elliott and J. Chipman Metallurgical and Materials Transactions B. Vol. 5 (1974), p.2235

Google Scholar

[4] A. Kagawa, S. Kawashima and Y. Ohta Materials Transactions, JIM, . Vol. 33 (1992), p.7

Google Scholar

[5] S.D. Carpenter and D. Carpenter Materials Letters. Vol. 57 (2003), p.4456

Google Scholar

[6] Y. Chen and J. Shen Acta Phys. Sin. Vol. 58 (2009), p.141

Google Scholar

[7] Y. Chen and J. Shen Acta Phys. Sin. Vol. 58 (2009), p.146

Google Scholar

[8] P. Qian, J.L. Liu, J. Shen, L.J. Bai, Q. Ran and Y.L. Wang Chin. Phys. B. Vol. 19 (2010), p.126001

Google Scholar

[9] P. Qian, J.L. Liu, Y.W. Hu, L.J. Bai and J. Shen Chin. Phys. B. Vol. 20 (2011), p.76104

Google Scholar

[10] E. Esposito, A.E. Carlsson, D.D. Ling, H. Ehrenreich and C.D. Gelatt Philosophical Magazine A. Vol. 41 (1980), p.251

Google Scholar

[11] N.X. Chen Physical Review Letters. Vol. 64 (1990), p.1193

Google Scholar

[12] N.X. Chen, Z.D. Chen and Y.C. Wei Physical Review E. Vol. 55 (1997), p.R5

Google Scholar

[13] P.M. Morse Physical Review. Vol. 34 (1929), p.57

Google Scholar

[14] J.Y. Xie, N.X. Chen, L.D. Teng and S. Seetharaman Acta Materialia. Vol. 53 (2005), p.5305

Google Scholar

[15] J.Y. Xie, N.X. Chen, J. Shen, L. Teng and S. Seetharaman Acta Materialia. Vol. 53 (2005), p.2727

Google Scholar

[16] F.H. Herbstein and J.A. Snyman Inorganic Chemistry. Vol. 3 (1964), p.894

Google Scholar

[17] G.D. Mukherjee, C. Bansal and A. Chatterjee Physical Review Letters. Vol. 76 (1996), p.1876

Google Scholar