In studying plastic deformation in crystal structure using molecular modelling, how can i identify the slip plane for the crystal,shall it be based on the morphological importance faces (BFDH) or based on the bulk structure (qualitative observation)?which steps will be more meaningful?
Firstly, you should be confined to which crystal structure going to study. Whether FCC or BCC or HCP ? Then, you also need to fix it to which particular material, like pure Mg, Cu or Al...etc. Based on that, you can be limited to particular system. After that you can review the literature to identify particular material and possible slip systems in that.
Thank you for the suggestions. My systems are paracetamol based and all systems are primitive. Will the bulk properties of the crystal be the best to describe the behaviour of that particular system during compression? Or the surface properties?
I think there is a aticle will help you to solve this question! "Identifying close-packed planes in complex crystal structures,P.M. Kelly, H.-P. Ren, D. Qiu,*, M.-X. Zhang,Acta Materialia 58 (2010) 3091–3095", and I have wrotten a programm using matlab, just tell me which crystal you want to indentify the close packed plane(usually the slip plane), I think I can do same help! [email protected]
Thank you for the suggestions. I'm trying to identify the slip plane by computational analysis but XRD would be useful to validate the findings from my computational analysis.
TEM is the only experimental method to observe dislocations directly and hence identify the slip planes. In this case you can use poly-crysatlline specimens for an overview, but single crystals are better. XRD is just an integral method without specific information, you can just estimate the dislocation density.
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