相关论文: Out-of-equilibrium Polymorph Selection in Nanopart…

We investigate an ultra-cold mixture of Bose gases interacting via spin-changing collisions by studying the dynamics of spin fluctuations. The experimental implementation employs $^{23}$Na and $^{7}$Li atoms, which are prepared out of…

Out of thermal equilibrium, an environment imposes effective mechanical forces on microscopical nanofabricated devices, chemical or biological systems. Here we address the question of how to calculate these forces together with the response…

Intermetallic clathrates are candidate materials for thermoelectric applications above room temperature. Here we explore whether their intrinsically low lattice thermal conductivities can be further reduced by nanostructuring and whether…

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…

We propose a model of a polycrystalline alloy combining the Potts model for grain orientations with a lattice-gas model for solute thermodynamics and diffusion. The alloy evolution with this model is implemented by kinetic Monte Carlo…

We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…

The exploration of large-scale many-body phenomena in quantum materials has produced many important experimental discoveries, including novel states of entanglement, topology and quantum order as found for example in quantum spin ices,…

We develop a new algorithm to estimate the temperature of a nonneutral plasma in a Penning-Malmberg trap. The algorithm analyzes data obtained by slowly lowering a voltage that confines one end of the plasma and collecting escaping charges,…

Linear complexions are stable defect states, where the stress field associated with a dislocation induces a local phase transformation that remains restricted to nanoscale dimensions. As these complexions are born at the defects which…

We investigate the possibility of producing ultracold NH3 molecules by sympathetic cooling in a bath of ultracold atoms. We consider the interactions of NH3 with alkali-metal and alkaline-earth atoms, and with Xe, using ab initio…

Significant effort has been expended in the search for materials with ultra-fast nonlinear-optical susceptibilities, but most fall far below the fundamental limits. This work applies a theoretical materials development program that has…

Cooling the trapped atoms toward their motional ground states is key to applications of quantum simulation and quantum computation. By utilizing nonreciprocal couplings between constituent atoms, we present an intriguing dark-state cooling…

We study a frustrated dipolar array recently manufactured lithographically by Wang {\em et al.} [Nature {\bf 439}, 303 (2006)] in order to realize the square ice model in an artificial structure. We discuss models for thermodynamics and…

We propose a thermoelectric cooling device based on an atomic-sized junction. Using first-principles approaches, we investigate the working conditions and the coefficient of performance (COP) of an atomic-scale electronic refrigerator where…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…

We report the controllability of a gelation surface pattern formation. Recently, we have found and studied a novel kind of pattern formation that occurs during a radical polymerization (gelation) process. The pattern formation is observed…

Differing reaction rates of long-lived nuclear states can force the level occupations out of thermal equilibrium, causing calculations of overall rates which rely on thermal equilibrium to be inaccurate. Therefore, nucleosynthesis…

Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…

We explore the malleability of ultra-small metal nanoparticles by means of ab initio calculations. It is revealed that, when strained, such nanoparticles exhibit complex behavior, including bifurcation between slow and fast quakes of their…