Transformation Paths in Transition-Metal Disilicides

T. Káňa; Mojmír Šob; V. Vitek

doi:10.4028/www.scientific.net/KEM.465.61

Paper Titles

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Fracture Mechanisms of Structural and Functional Multilayer Ceramic Structures
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On the Development of Physically Based Life Prediction Models in the Thermo Mechanical Fatigue of Ni-Base Superalloys
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The Role of Grain Orientation and Martensitic Transformation during Propagation of Short Fatigue Cracks in Austenitic Stainless Steel
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Transformation Paths in Transition-Metal Disilicides
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Modeling of (121) Twin Boundaries in 2H Martensite
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Ductile-Brittle Behavior along Crack Front and T-Stress
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Influence of Dislocations on the Spatial Variation of Microstructure in Martensites
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HomeKey Engineering MaterialsKey Engineering Materials Vol. 465Transformation Paths in Transition-Metal...

Transformation Paths in Transition-Metal Disilicides

Abstract:

We suggest and investigate three possible displacive transformation paths between the ideal C11b, C40 and C54 structures in MoSi2, VSi2 and TiSi2 by calculating ab initio total energies along these paths. An estimate of transition temperatures based on the calculated energy barriers leads to values comparable with the melting temperatures of the disilicides studied. This confirms their high temperature stability and indicates that if a phase transformation between C11b, C40 and C54 structures of the disilicides takes place, then its prevailing mechanism should be diffusional rather than martensitic like. During the transformations studied, atoms come as close together as, for example, in configurations with interstitials. Hence, the present ab initio results can also help in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, in particular of the repulsion at short separations of atoms.

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Key Engineering Materials (Volume 465)

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61-64

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https://doi.org/10.4028/www.scientific.net/KEM.465.61

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January 2011

Authors:

T. Káňa, Mojmír Šob, V. Vitek

Keywords:

Electronic Structure, Structural Stability, Transformation Path, Transition-Metal Disilicides

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