Related papers: Twin nucleation in Ti: A study using nudged elasti…
In this paper, we have studied, within a discrete WLC model, the spatial constraints in magnetic tweezers used in single molecule experiments. Two elements are involved: first, the fixed plastic slab on which is stuck the initial strand,…
For the vast majority of naturally occurring, small, single domain proteins folding is often described as a two-state process that lacks detectable intermediates. This observation has often been rationalized on the basis of a nucleation…
We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from harmonic to double well regime. The two minima in potential energy curve describe…
We use the phase field crystal model to study nucleation of edge dislocations in two dimensions under an applied stress field. A dislocation dipole nucleates under the applied stress, consistent with Burgers vector conservation. The phase…
Heterogeneous nucleation is a process wherein extrinsic impurities facilitate freezing by lowering nucleation barriers and constitutes the dominant mechanism for crystallization in most systems. Classical nucleation theory (\textsc{Cnt})…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
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,…
There is an increasing interest in quantifying the predictive power in nuclear structure calculations. We discuss how both experimental and systematic errors at the NN-level can be used to estimate the theoretical uncertainties by rather…
The objective of this work is to deconvolute the interaction of slip, twinning, and notch on the deformation response of an austenitic manganese (Hadfield) steel using detailed finite element simulations. The simulations employ a…
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…
The twist-bend nematic phase, $N_{\rm TB}$, may be viewed as a heliconical molecular arrangement in which the director $\bf n$ precesses uniformly about an extra director field, $\bf t$. It corresponds to a nematic ground state exhibiting…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
Control over nuclear spin fluctuations is essential for processes that rely on preserving the quantum state of an embedded system. For this purpose, squeezing is a viable alternative, so far that has not been properly exploited for the…
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…
A geometrically nonlinear sandwich beam model founded on the modified couple stress Timoshenko beam theory with K\'arm\'an kinematics is derived and employed in the analysis of periodic sandwich structures. The constitutive model is based…
The epitaxial synthesis of high-quality 2D layered materials is an essential driver of both fundamental physics studies and technological applications. Bi$_2$Se$_3$, a prototypical 2D layered topological insulator, is sensitive to defects…
Plasticity in hexagonal close packed (HCP) metals and alloys such as Titanium (Ti) and Zirconium (Zr) is carried out by the motion of $\langle a \rangle$ dislocations. Above room temperature, in situ transmission electron microscopy…
Dislocation interactions at the crack nucleation site were investigated in near-alpha titanium alloy Ti-6242Si subjected to low cycle fatigue. Cyclic plastic strain in the alloy resulted in dislocation pile-ups in the primary alpha grains,…
Nanopowder consolidation under high strain rate shock compression is a potential method for synthesizing and processing bulk nanomaterials. A thorough investigation of the shock deformation of powder materials is of great engineering…
The ground state of twist-bend nematic liquid crystals is a heliconical molecular arrangement in which the nematic director precesses uniformly about an axis, making a fixed angle with it. Both precession senses are allowed in the ground…