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Abstract

We calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).

Abstract

We have predicted the phase transition pressure (PT)and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.

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-ISBN (PDF) 978-3-11-049734-2, e-ISBN (EPUB) 978-3-11-049508-9 Cementitious Materials. Composition, Properties, Application Herbert Pöllmann (Ed.), 2017 ISBN 978-3-11-047373-5, e-ISBN (PDF) 978-3-11-047372-8, e-ISBN (EPUB) 978-3-11-047391-9 Symmetry. Through the Eyes of Old Masters Emil Makovicky, 2016 ISBN 978-3-11-041705-0, e-ISBN (PDF) 978-3-11-041714-2, e-ISBN (EPUB) 978-3-11-041719-7 Crystal Growth of Intermetallics | Edited by Peter Gille, Yuri Grin Physics and Astronomy Classification Scheme 2010 01.30.Ee, 71.20.Be, 71.20.Eh, 71.20.Lp, 81.10.-h Editors Prof. Dr