Matylda N. Guzik

Experimental studies of α-AlD3 and α′-AlD3versus first-principles modelling of the alane isomorphs

The thermal phase behaviour of cryomilled α′-AlD3 and α-AlD3 was investigated by in situsynchrotron powder X-ray diffraction (SR-PXD), differential scanning calorimetry and first principles atomic modelling. In situ measurements showed that α′-AlD3 decomposes directly into Al and D2 at around 80 °C during heating at 1 °C min−1. At higher temperatures the transformation of α′-AlD3 to α-AlD3 was observed by DSC measurements at 5 °C min−1, and tentatively by in situSR-PXD at 1 °C min−1. Atomic modelling was carried out to investigate possible structural relationships and transformation pathways between the α- and α′-phase. Group–subgroup relation analyses and direct method lattice dynamics were used to rule out a possible displacive transformation pathway between the α′- and α-phases. The likelihood of a reconstructive transformation was demonstrated by partial transformation of an interface between α′ and α domains during elevated temperature molecular dynamics. Such an α′- to α-phase transformation may be possible when kinetic barriers can be overcome at elevated temperatures or during long time periods. These insights are also relevant to the transformation mechanisms of the β-AlD3 and γ-AlD3 isomorphs to the α-phase.

Towards high performance CoFe2O4 isotropic nanocrystalline powder for permanent magnet applications

We report on a comparative study of high performance isotropic cobalt ferrite (CoFe2O4) powder processed by dry and surfactant assisted (wet) ball milling. Milling times as short as 1.5 min (dry) and 6 min (wet) have resulted in a 4-fold increase in coercivity, with a maximum achieved value above 318 kA/m (4 kOe). The use of surfactant is shown to be advantageous in the formation of a more homogeneous structure constituted by non-agglomerated and strained nanoparticles. A record (BH)  max value of 18.6 kJ m  −3 (2.34 MGOe) has been obtained for isotropic powder after post-processing annealing. This magnetic performance combined with the required short processing times and the unnecessary requirement of oxygen avoidance in the milling process, makes this CoFe2O4 powder a good candidate for permanent magnet applications.

The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline X NiSn ( X = Hf, Zr, Ti) half-Heusler alloys

Thermoelectric application of half-Heusler compounds suffers from their fairly high thermal conductivities. Insight into how effective various scattering mechanisms are in reducing the thermal conductivity of fabricated XNiSn compounds (X = Hf, Zr, Ti, and mixtures thereof) is therefore crucial. Here, we show that such insight can be obtained through a concerted theory-experiment comparison of how the lattice thermal conductivity κLat(T) depends on temperature and crystallite size. Comparing theory and experiment for a range of Hf0.5Zr0.5NiSn and ZrNiSn samples reported in the literature and in the present paper revealed that grain boundary scattering plays the most important role in bringing down κLat, in particular so for unmixed compounds. Our concerted analysis approach was corroborated by a good qualitative agreement between the measured and calculated κLat of polycrystalline samples, where the experimental average crystallite size was used as an input parameter for the calculations. The calculations were based on the Boltzmann transport equation and ab initio density functional theory. Our analysis explains the significant variation of reported κLat of nominally identical XNiSn samples, and is expected to provide valuable insights into the dominant scattering mechanisms even for other materials.