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Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

  • Bala Ramalingam (a1), Michael E. McHenry (a1), Warren M. Garrison (a1) and James M. MacLaren (a2)

Abstract

Titanium carbosulfide (Ti2CS) is frequently found as an inclusion phase in Ti - containing steels. It is of considerable interest because, whenever present in preference to the more common manganese sulfide (MnS), it significantly improves the toughness (a very desirable property) of the steel. Currently, to the best of our knowledge, there is no data, either computational or experimental, regarding the structural properties of Ti2CS. This data is needed to understand the influence of the Ti2CS inclusions on the toughness of the host material.

In this paper, our results from the ab-initio calculations, using the LKKR-ASA (Layer Korringa Kohn Rostoker method in the Atomic Spheres Approximation) on the equilibrium ground state properties of bulk Ti2CS are presented and discussed. In particular, attention is focused upon (a) the Energy – Atomic Volume curve generated to calculate the equilibrium lattice constant and the bulk modulus, and (b) the density of states calculations. The application of these results to the subsequent study of an interface involving the carbosulfide and the host matrix is also illustrated.

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References

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1. Handerhan, K.J., Garrison, W.M., Jr. and Moody, N.R., Met. Trans. A, 20A, p. 105 (1989); J.L. Maloney and W.M. Garrison, Jr., Scripta Met., 23, p. 2097 (1989).
2. Pearson, W.B., A Handbook of Crystal Structure Data, Pergamon Press, p. 2004.
3. MacLaren, J.M., Crampin, S., Vvedensky, D.D. and Pendry, J.B., Phys. Rev. B40, p. 12164 (1989).
4. Korringa, J., Physica, 1947, p. 13; W. Kohn and N. Rostoker, Phys. Rev., 1954, p. 94.

Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

  • Bala Ramalingam (a1), Michael E. McHenry (a1), Warren M. Garrison (a1) and James M. MacLaren (a2)

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