Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userAn epicycle method for elasticity limit calculations
78
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
The task of finding the smallest energy needed to bring a solid to its onset of mechanical instability arises in many problems in materials science, from the determination of the elasticity limit to the consistent assignment of free energies to mechanically unstable phases. However, unless the space of possible deformations is low-dimensional and a priori known, this problem is numerically difficult, as it involves minimizing a function under a constraint on its Hessian, which is computionally prohibitive to obtain in low symmetry systems, especially if electronic structure calculations are used. We propose a method that is inspired by the well-known dimer method for saddle point searches but that adds the necessary ingredients to solve for the lowest onset of mechanical instability. The method consists of two nested optimization problems. The inner one involves a dimer-like construction to find the direction of smallest curvature as well as the gradient of this curvature function. The outer optimization then minimizes energy using the result of the inner optimization problem to constrain the search to the hypersurface enclosing all points of zero minimum curvature. Example applications to both model systems and electronic structure calculations are given.
rate research
Read More
The modeling of the elastic properties of granular or nanoscale systems requires the foundations of the theory of elasticity to be revisited, as one explores scales at which this theory may no longer hold. The only cases for which a microscopic justification of elasticity exists are (nearly) uniformly strained lattices. A microscopic theory of elasticity, as well as simulations, reveal that standard continuum elasticity applies only at sufficiently large scales (typically 100 particle diameters). Interestingly, force chains, which have been observed in experiments on granular systems, and attributed to non-elastic effects, are shown to exist in systems composed of harmonically interacting constituents. The corresponding stress field, which is a continuum mechanical (averaged) entity, exhibits no chain structures even at near-microscopic resolutions, but it does reflect macroscopic anisotropy, when present.
Scaling of semiconductor devices has reached a stage where it has become absolutely imperative to consider the quantum mechanical aspects of transport in these ultra small devices. In these simulations, often one excludes a rigorous band structure treatment, since it poses a huge computational challenge. We have proposed here an efficient method for calculating full three-dimensionally coupled quantum transport in nanowire transistors including full band structure. We have shown the power of the method by simulating hole transport in p-type Ge nanowire transistors. The hole band structure obtained from our nearest neighbor sp3s* tight binding Hamiltonian agrees well qualitatively with more complex and accurate calculations that take third nearest neighbors into account. The calculated I-V results show how shifting of the energy bands due to confinement can be accurately captured only in a full band full quantum simulation.
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is simulated in the microcanonical $(N, V, E)$ ensemble. We study periodically repeated systems containing from 96 to 7776 atoms, and the initial system is always the perfect crystal without free surfaces or other defects. For each chosen total energy $E$ and number of atoms $N$, we perform several hundred statistically independent simulations, with each simulation lasting for between 500 ps and 10 ns, in order to gather statistics for the waiting time $tau_{rm w}$ before melting occurs. We find that the probability distribution of $tau_{rm w}$ is roughly exponential, and that the mean value $<tau_{rm w} >$ depends strongly on the excess of the initial steady temperature of the crystal above the superheating limit identified by other researchers. The mean $<tau_{rm w}>$ also depends strongly on system size in a way that we have quantified. For very small systems of $sim 100$ atoms, we observe a persistent alternation between the solid and liquid states, and we explain why this happens. Our results allow us to draw conclusions about the reliability of the recently proposed Z method for determining the melting properties of simulated materials, and to suggest ways of correcting for the errors of the method.
Is it possible to immediately distinguish a system made by an Avogadros number of identical elements and one with a single additional one? In this work, we show that a simple experiment can do so, yielding two qualitatively and quantitatively different outcomes depending on whether the system includes an even or an odd number of elements. We consider a typical (local) quantum-quench setup and calculate a generating function of the work done, namely, the Loschmidt echo, showing that it displays different features depending on the presence or absence of topological frustration. We employ the prototypical quantum Ising chain to illustrate this phenomenology, which we argue being generic for antiferromagnetic spin chains.
A new finite-size scaling approach based on the transfer matrix method is developed to calculate the critical temperature of anisotropic two-layer Ising ferromagnet, on strips of r wide sites of square lattices. The reduced internal energy per site has been accurately calculated for the ferromagnetic case, with the nearest neighbor couplings Kx, Ky (where Kx and Ky are the nearest neighbor interactions within each layer in the x and y directions, respectively) and with inter-layer coupling Kz, using different size-limited lattices. The calculated energies for different lattice sizes intersect at various points when plotted versus the reduced temperature. It is found that the location of the intersection point versus the lattice size can be fitted on a power series in terms of the lattice sizes. The power series is used to obtain the critical temperature of the unlimited two-layer lattice. The results obtained, are in good agreement with the accurate values reported by others.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
