Group-theoretical investigation of the structural basis for the formation of twinned crystals

Abstract : This thesis addresses the structural rationale behind the formation of growth twins, with the purpose of opening a route to the future development of synthesis protocols to reduce the occurrence frequency of twinning. The reason for this effort is that twinning affects negatively the physico-chemical properties of materials and biomaterials of technological interests and reduces the quality of the experimental data on which the structural investigation is based. While on the one hand the reasons for twinning in transformation and mechanical twins are well understood, in the case of growth twins twinning is still seen as an accident linked to aleatory conditions where kinetics, rather than thermodynamics, plays a principal role. A general approach known as the reticular theory of twinning has been developed since the XIX century, based on the existence of a sublattice common to the twinned crystals, which gives the minimal necessary conditions for the occurrence of a twin. This approach is, however, insufficient to discriminate between twins with the same degree of lattice overlap but showing a fairly different occurrence frequency. A structural approach, based on the analysis of the eigensymmetry of the crystallographic orbits building a crystal structure was proposed more than half a century ago (Donnay and Curien, 1960) but remained at an embryonic state, despite some recent revival (Nespolo and Ferraris, 2009). Also, the idea that a slice common to the twinned individuals may contain an operation mapping these individuals was proposed (Holser, 1958) but never brought to a full development. In this thesis, we present a full development of these ideas and show that the structurally necessary conditions for the formation of a growth twin can be described on the basis of the eigensymmetry of the crystallographic orbits and on the sectional layer group giving the symmetry of the common slice. The detailed analysis of three well-know twins demonstrates a clear correlation between the degree of structural restoration by the twin operation and the occurrence frequency of the twins. The analysis of a negative example, i.e. of a hypothetical twin which one would expect on the basis of the reticular theory but has never been observed, strengthens the evidence of this correlation, because of the low structural restoration one would observe in that twin. We expect that the generalisation of the approach presented in this thesis through a semi-automatic procedure will provide crystal growers with a powerful tool to modulate the occurrence frequency of twinning through a modification of the crystal morphologies towards a larger exposure and development of crystal faces which represent an unfavorable interface for twinning.
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Mohamed Amine Marzouki. Group-theoretical investigation of the structural basis for the formation of twinned crystals. Other [cond-mat.other]. Université de Lorraine, 2015. English. ⟨NNT : 2015LORR0102⟩. ⟨tel-01751807⟩

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