- Title
- Determination of the elastic constants of oriented polycrystalline Ti3SiC2 via coherent inelastic neutron scattering and ab-initio Molecular Dynamics - Density Functional Theory calculations
- Creator
- Kirstein, O.; Gray, V.; Stampfl, A. P. J.; Kisi, E. H.
- Relation
- Physica B: Condensed Matter Vol. 551, Issue 15 December 2018, p. 9-11
- Publisher Link
- http://dx.doi.org/10.1016/j.physb.2017.11.025
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2018
- Description
- 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.
- Subject
- max phases; phonons; inelastic neutron scattering; elastic constants; molecular dynamics
- Identifier
- http://hdl.handle.net/1959.13/1447462
- Identifier
- uon:43161
- Identifier
- ISSN:0921-4526
- Language
- eng
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