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The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
In situ straining experiments were performed in a TEM on an equimolar CoCrFeMnNi (Cantor) high entropy alloy at room and cryogenic temperature. Perfect and partial dislocation activity were recorded in both cases. Twinning directly follows…
There is growing interest in promoting deformation twinning for plasticity in advanced materials, as highly organized twin boundaries are beneficial to better strength-ductility combination in contrast to disordered grain boundaries.…
Materials exhibiting a martensitic phase transition are essential for applications in shape memory alloys, actuators and sensors. Hexamethylbenzene (HMB) has long been considered as a classical example of ferroelastic organic crystals since…
The exceptional optoelectronic properties of metal halide perovskites (MHPs) are presumed to arise, at least in part, from the peculiar interplay between the inorganic metal-halide sublattice and the atomic or molecular cations enclosed in…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…
Experiments and numerical simulations were carried out in order to contribute to a better understanding and prediction of high-pressure injection into a gaseous environment. Specifically, the focus was put on the phase separation processes…
The magnetic and thermodynamic properties of spin-1/2 Heisenberg diamond chains are investigated in three different cases: (a) J1, J2, J3>0 (frustrated); (b) J1, J3<0, J2>0 (frustrated); and (c) J1, J2>0, J3<0 (non-frustrated). The density…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
It is well known that the twinning is an important mode of plastic deformation in nanocrystalline materials. As a result, it is expected that the twin can interact with different grain boundaries (GBs) during the plastic deformation.…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
We present an extensive study of vortex dynamics in a high-quality single crystal of HgBa$_2$CuO$_{4+\delta}$ (Hg1201), a highly anisotropic superconductor that is a model system for studying the effects of anisotropy. From magnetization…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
There are not many kinetic models where it is possible to prove bifurcation phenomena for any value of the Knudsen number. Here we consider a binary mixture over a line with collisions and long range repulsive interaction between different…
Spontaneous onset of a low temperature topologically ordered phase in a 2-dimensional (2D) lattice model of uniaxial liquid crystal (LC) was debated extensively pointing to a suspected underlying mechanism affecting the RG flow near the…
The twisting deformation of mechanically stretched DNA molecules is studied by a coarse grained Hamiltonian model incorporating the fundamental interactions that stabilize the double helix and accounting for the radial and angular base pair…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
Shape Memory Alloys (SMAs) are a unique class of intermetallic alloys that can cyclically sustain large deformations and recover a designed geometry through a solid-to-solid phase transformation. SMAs provide favorable actuation energy…