Related papers: Crystal structure informed mesoscale deformation m…
We construct a new hydrodynamic framework describing plastic deformations in electronic crystals. The framework accounts for pinning, phase, and momentum relaxation effects due to translational disorder, diffusion due to the presence of…
A sequence of structural transitions occurring in the quasi-one-dimensional (1D) 3d1 system BaVS3 at low temperature was investigated by high resolution synchrotron X-ray diffraction. The orthorhombic Cmc21 structure of the…
The liquid crystalline 4-pentylphenyl-4'-decyloxythiobenzoate is investigated in various temperature programs for determination of crystallization kinetics and glassforming properties. The Avrami model, Augis-Bennett method and…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
Liquid crystals have emerged as potential candidates for next-generation lubricants due to their tendency to exhibit long-range ordering. Here, we construct a full atomistic model of 4-cyano-4-hexylbiphenyl (6CB) nematic liquid crystal…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed materials where the easy slip systems are insufficient to…
Off-stoichiometric Ni$_2$MnIn Heusler alloys have drawn recent attention due to their large magnetocaloric entropy change associated with the first-order magneto-structural transition. Here we present crystal structural, calorimetric and…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
Topological surface states, a new kind of electronic state of matter, have recently been observed on the cleaved surfaces of crystals of a handful of small band gap semiconductors. The underlying chemical factors that enable these states…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
Hard-magnetic soft materials (HMSMs) are particulate composites that consist of a soft matrix embedded with particles of high remnant magnetic induction. Since the application of an external magnetic flux induces a body couple in HMSMs, the…
The viscoplastic deformation (creep) of crystalline materials under constant stress involves the motion of a large number of interacting dislocations. Analytical methods and sophisticated `dislocation-dynamics' simulations have proved very…
Strength, ductility, and failure properties of metals are tailored by plastic deformation routes. Predicting these properties requires modeling of the structural dynamics and stress evolution taking place on several length scales. Progress…
The thermodynamic properties of a spatially anisotropic spin-1/2 Heisenberg model for a Cu$_5$ pentameric molecule is studied through exact diagonalization. The elementary geometry of the finite lattice is defined on nanomolecules…
The orthorhombic crystal structure of the novel molecular-inorganic polymer $\mathrm{K_{2}SeO_{4}\cdot H_{2}SeO_{3}}$ was elucidated using single-crystal X-ray diffraction with MoK$\alpha$ radiation ($\lambda$= 0.71073 {\AA}), performed at…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
The present paper numerically analyzes a passive cooling system using enclosures with different geometries filled with thermal conductivity-enhanced phase change material (PCM). A numerical code is developed using an unstructured…