Determination of the elastic constants of oriented polycrystalline Ti3SiC2 via coherent inelastic neutron scattering and ab-initio Molecular Dynamics – Density Functional Theory calculations

Nanolaminates such as the Mn+1AXn (MAX) phases are a class of materials with hexagonal crystal structure for which ab-initio derived elasticity tensors have been published due to sizeable single-crystals not being available. Single crystal elastic constants, however, are fundamental to understanding...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2018-12, Vol.551, p.9-11
Main Authors: Kirstein, O., Gray, V., Stampfl, A.P.J., Kisi, E.H.
Format: Article
Language:English
Subjects:
Elastic constants
Inelastic neutron scattering
MAX phases
Molecular dynamics
Phonons
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Summary:Nanolaminates such as the Mn+1AXn (MAX) phases are a class of materials with hexagonal crystal structure for which ab-initio derived elasticity tensors have been published due to sizeable single-crystals not being available. Single crystal elastic constants, however, are fundamental to understanding phase transitions, and a range of mechanical, fracture, wear and electro-mechanical properties. Recent experiments using neutron powder diffraction indicated strong shear stiffness in case of Ti3SiC2 via a large value for c44. The data presented in this paper combine neutron spectroscopy and a detailed ab-initio Molecular Dynamics – Density Functional Theory calculation and confirm the magnitude of c44 without the need of a micromechanical model. Additionally, the calculations allow estimating the remaining cij using the experimental value of c44.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2017.11.025