Related papers: Systematic pathway generation and sorting in marte…
We propose a new direct mechanism for the pressure driven alpha to omega martensitic transformation in pure titanium. A systematic algorithm enumerates all possible mechanisms whose energy barriers are evaluated. A new, homogeneous…
The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The time evolution of many physical, chemical, and biological systems can be modelled by stochastic transitions between the minima of the potential energy surface describing the system of interest. We show that in cases where there are two…
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…
Self-organization creates new order and shifts sub-boundaries while reorganizing energy and entropy within a control volume. This article examines pathway selection and tests whether maximizing the entropy generation rate can forecast…
A description of the martensitic transformations between the $\alpha$, $\beta$ and $\omega$ phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to…
In real-life applications, most optimization problems are variants of well-known combinatorial optimization problems, including additional constraints to fit with a particular use case. Usually, efficient algorithms to handle a restricted…
Predicting the cheapest sample size for the optimal stratification in multivariate survey design is a problem in cases where the population frame is large. A solution exists that iteratively searches for the minimum sample size necessary to…
Efficient path planning for autonomous mobile robots is a critical problem across numerous domains, where optimizing both time and energy consumption is paramount. This paper introduces a novel methodology that considers the dynamic…
The tenfold classification provides a powerful framework for organizing topological phases of matter based on symmetry and spatial dimension. However, it does not offer a systematic method for transitioning between classes or engineering…
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the…
The discovery of orbital angular momentum (OAM) in light established a new degree of freedom by which to control not only its flow but also its interaction with matter. Here, we show that by shaping extremely sub-wavelength polariton modes,…
Symmetry-lowering structural phase transitions result in multiple degenerate structures whose coexistence is determined by macroscopic strain compatibility. In quantum materials, these structural transformations often couple to electronic…
The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still…