Related papers: A structural modeling approach to solid solutions …
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
We apply the sample average approximation (SAA) method to risk-neutral optimization problems governed by nonlinear partial differential equations (PDEs) with random inputs. We analyze the consistency of the SAA optimal values and SAA…
In first-principles design of solid solutions and disordered materials, exhaustive evaluation of all possible substitutional configurations is often impractical because the number of site occupations increases exponentially. Here, we…
We study a cutting-plane method for semidefinite optimization problems (SDOs), and supply a proof of the method's convergence, under a boundedness assumption. By relating the method's rate of convergence to an initial outer approximation's…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
While it is well known that high levels of prenatal alcohol exposure (PAE) result in significant cognitive deficits in children, the exact nature of the dose response is less well understood. In particular, there is a pressing need to…
Structural equation models are commonly used to capture the relationship between sets of observed and unobservable variables. Traditionally these models are fitted using frequentist approaches but recently researchers and practitioners have…
Cryo-electron microscopy (cryo-EM) has emerged as a powerful technique for resolving the three-dimensional structures of macromolecules. A key challenge in cryo-EM is characterizing continuous heterogeneity, where molecules adopt a…
A simple fitting approach is introduced for modeling the strength (hardness) of quaternary and quinary face-centered cubic (fcc) solid solution high entropy alloys (HEAs) in Co-Cr-Fe-Mn-Ni system. It is proposed that the strength of solid…
In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Low-lying shell model states may be approximated accurately by a sum over products of proton and neutron states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional eigenvalue…
Assessing the similarity of matrices is valuable for analyzing the extent to which data sets exhibit common features in tasks such as data clustering, dimensionality reduction, pattern recognition, group comparison, and graph analysis.…
We revisit the classic stability problem of the buckling of an inextensible, axially compressed beam on a nonlinear elastic foundation with a semi-analytical approach to understand how spatially localized deformation solutions emerge in…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, predicting the kinetics of its formation is challenging. We…
We compare Kohn-Sham results (density, cohesive energy, size and effect of charging) of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model for clusters of sodium and aluminum with less than 20 atoms. We find that…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
Simulated annealing (SA) is a kind of relaxation method for finding equilibria of Hamiltonian systems. A set of evolution equations is solved with SA, which is derived from the original Hamiltonian system so that the energy of the system…