Related papers: Determining the Optimal Phase-Change Material via …

We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…

The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…

The concept of concurrent material and structure optimization aims at alleviating the computational discovery of optimum microstructure configurations in multiphase hierarchical systems, whose macroscale behavior is governed by their…

Materials with nanoscale phase separation are considered. These materials are formed by a mixture of several phases, so that inside one phase there exist nanosize inclusions of other phases, with random shapes and random spatial locations.…

Optimization of design parameters of a transformer is a crucial task to increase efficiency and lower the material cost. This research presents an approach to model a three-phase transformer and optimize design parameters to minimize the…

Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…

Mixing by cutting-and-shuffling can be understood and predicted using dynamical systems based tools and techniques. In existing studies, mixing is generated by maps that repeat the same cut-and-shuffle process at every iteration, in a…

The paper establishes exact lower bound on the effective elastic energy of two-dimensional, three-material composite subjected to the homogeneous, anisotropic stress. It is assumed that the materials are mixed with given volume fractions…

We propose a scheme to determine the chemical potential and baryon number density of the hadron-quark phase transition in cold dense strong interaction matter (compact star matter). The hadron matter is described with the relativistic mean…

We address the problem of optimal estimation of the relative phase for two-dimensional quantum systems in mixed states. In particular, we derive the optimal measurement procedures for an arbitrary number of qubits prepared in the same mixed…

We consider problems of dynamic viscoelasticity taking into account the coupling of elastic and thermal fields. Efficient approximate models are developed and computational results on thermomechanical behaviour of shape-memory-alloy…

Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…

How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…

We present a new method for investigating first-order phase transitions using Monte Carlo simulations. It relies on the multiple-histogram method and uses solely histograms of individual phases. In addition, we extend the method to include…

High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…

Corrosion has a wide impact on society, causing catastrophic damage to structurally engineered components. An emerging class of corrosion-resistant materials are high-entropy alloys. However, high-entropy alloys live in high-dimensional…

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,…

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

We present a new simulation method to calculate the free energy and the chemical potential of hard particle systems. The method relies on the introduction of a parameter dependent potential to smoothly transform between the hard particle…