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A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
Binary alloy phases of the noble metals with main group elements are analyzed in relation to body centered cubic structure with orthorhombic and hexagonal distortions. Stability of these distorted phases is considered on the base of the…
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such…
The modelling of heterogeneous and architected materials poses a significant challenge, demanding advanced homogenisation techniques. However, the complexity of this task can be considerably simplified through the application of micropolar…
The two key phenomena occurring in the process of ceramic powder compaction are the progressive gain in cohesion and the increase of elastic stiffness, both related to the development of plastic deformation. The latter effect is an example…
Due to its peculiar superfluid-crystal duality feature, supersolid has received great research interest. Recently, researchers have paid much attention to its elastic response properties; however, the inelastic deformation has barely been…
Topological Interlocking assemblies are arrangements of blocks kinematically constrained by a fixed frame, such that all rigid body motions of each block are constrained only by its permanent contact with other blocks and the frame. In the…
Plasticity in hexagonal close-packed zirconium is controlled by screw dislocations which easily glide in the prismatic planes where they are dissociated. At high enough temperatures, these dislocations can deviate out of the prism planes to…
Microscopy observations show that suspensions of synthetic and natural nano-layered smectite clay particles submitted to a strong external electric field undergo a fast and extended structuring. This structuring results from the interaction…
Because of the inevitably disordered background, structural defects are not well-defined concepts in amorphous solids. In order to overcome this difficulty, it has been recently proposed that topological defects can be still identified in…
Bone is a multiscale heterogeneous materiel of which principal function is to support the body structure and to resist mechanical loading and fractures. Bone strength does not depend only on the quantity and quality of bone which is…
The slip strength of individual slip systems at different strain rates will control the mechanical response and strongly influence the anisotropy of plastic deformation. In this work, the slip activity and strain rate sensitivity of the <a>…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
Mechanical metamaterials present a promising platform for seemingly impossible mechanics. They often require incompatibility of their elementary building blocks, yet a comprehensive understanding of its role remains elusive. Relying on an…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities - known as the structure-property relationship - is the cornerstone of the contemporary materials science…
Dislocation-density-based crystal plasticity (CP) models are introduced to account for the microstructural changes throughout the deformation process, enabling more quantitative predictions of the deformation process compared to slip-system…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…