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We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
The mechanical behaviour of a poroelastic medium permeated by multiple interacting fluid networks can be described by a system of time-dependent partial differential equations known as the multiple-network poroelasticity (MPET) equations or…
The multivariate probit is popular for modeling correlated binary data, with an attractive balance of flexibility and simplicity. However, considerable challenges remain in computation and in devising a clear statistical framework. Interest…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
We introduce a phase-field crystal model that creates an array of complex three- and two-dimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
Recent years have seen unprecedented advance in the design and control of quantum computers. Nonetheless, their applicability is still restricted and access remains expensive. Therefore, a substantial amount of quantum algorithms research…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
Quantum computing promises to solve some important problems faster than conventional computations ever could. Currently available NISQ devices on which first practical applications are already executed demonstrate the potential -- with…
Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
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,…
We show how to obtain a fast component-by-component construction algorithm for higher order polynomial lattice rules. Such rules are useful for multivariate quadrature of high-dimensional smooth functions over the unit cube as they achieve…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
A simple fast algorithm of the conodes calculation in binary systems is proposed. The method is based on exact solution of the problem on common tangent to pair of approximating parabolas. Sequence of approximating parabolas pairs having…
Finite element analysis of solid mechanics is a foundational tool of modern engineering, with low-order finite element methods and assembled sparse matrices representing the industry standard for implicit analysis. We use performance models…
We present efficient algorithms to build data structures and the lists needed for fast multipole methods. The algorithms are capable of being efficiently implemented on both serial, data parallel GPU and on distributed architectures. With…