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Atomic force microscopy (AFM) can be used to characterise several aspects of the surface degradation and reinforcement mechanisms of zirconia based ceramics, such as crack propagation, martensitic relief formation, grains pull-out and…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
Experiments and atomic-scale simulations suggest that the transmission of plasticity carriers in deforming amorphous-crystalline nanolaminates is mediated by the biphase interface between the amorphous and crystalline layers. In this paper,…
Resistive random-access memories, also known as memristors, whose resistance can be modulated by the electrically driven formation and disruption of conductive filaments within an insulator, are promising candidates for neuromorphic…
Environmentally benign (1-x)Ba(Ti$_{0.8}$Zr$_{0.2}$)O$_3$-x(Ba$_{0.7}$Ca$_{0.3}$)TiO$_3$ (BZT-BCT) ceramics are promising materials due to their remarkable high piezoresponse [Liu and Ren, Phys. Rev. Lett. \textbf{103}, 257602 (2009)]. In…
Morphology and its stability are essential features to address physicochemical properties of metallic nanoparticles. By means of Molecular Dynamics based simulations we show a complex dependence on the size and material of common structural…
Natural hard composites like human bone possess a combination of strength and toughness that exceeds that of their constituents and of many engineered composites. This augmentation is attributed to their complex hierarchical structure,…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
Atomistic simulations are performed to probe the anisotropic deformation in the compressions of face-centred-cubic metallic nanoparticles. In the elastic regime, the compressive load-depth behaviors can be characterized by the classical…
The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriads of materials and their alloys. The ZT figure of merit,…
Superlattice (SL) thin films composed of refractory ceramics unite extremely high hardness and enhanced fracture toughness; a material combination often being mutually exclusive. While the hardness enhancement obtained whentwo materials…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
Zinc alloys are recognised for their excellent biocompatibility and favourable corrosion rates, making them suitable for bioabsorbable implants. However, their mechanical properties necessitate improvement to fulfil the rigorous…
Organic molecular crystals encompass a vast range of materials from pharmaceuticals to organic optoelectronics and proteins to waxes in biological and industrial settings. Crystal defects from grain boundaries to dislocations are known to…
Geometric frustration is a widespread phenomenon in physics, materials science, and biology, occurring when the geometry of a system prevents local interactions from being all accommodated. The resulting manifold of nearly degenerate…
The high-pressure phase stability of the metastable tetragonal zirconia is still under debate. The transition dynamics of shocked Y2O3 (3 mol%) stabilized tetragonal zirconia ceramics under laser-shock compression has been directly studied…
Crystal growth processes produce a diverse array of surface formations, primarily distinguished by their geometric shapes. While some structures strictly adhere to the underlying crystal symmetry, others exhibit universal circular or oval…
The assembly of nanometer-sized building blocks into complex morphologies is not only of fundamental interest but also plays a key role in material science and nanotechnology. We show that the shape of self-assembled superstructures formed…
The hardest materials in living organisms are biologically grown crystalline minerals, or biominerals, which are also incredibly fracture-tough. Biomineral mesostructure includes size, shape, spatial arrangement, and crystal orientation of…