Related papers: Determining the Optimal Phase-Change Material via …
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
This work concerns a structural topology optimisation problem for 4D printing based on the phase field approach. The concept of 4D printing as a targeted evolution of 3D printed structures can be realised in a two-step process. One first…
We propose here a new platform for a realization of novel nonvolatile optical switching devices that takes an advantage of high field confinement provided by plasmonics and multi-state programming capabilities of chalcogenide phase change…
The analytical formulae for the phase space factors and the three-momenta of three- and four-body final states are derived for all sets of independent kinematic variables containing invariant mass variables. These formulae will help…
We investigate the question of optimal input ensembles for memory channels and construct a rather large class of Pauli channels with correlated noise which can be studied analytically with regard to the entanglement of their optimal input…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
With the help of quantum mechanics one can formulate a model of associative memory with optimal storage capacity. I generalize this model by introducing a parameter playing the role of an effective temperature. The corresponding…
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is…
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compounds due to their environmental compatibility, cost-effective…
Materials such as magnetic shape-memory alloys possess an intrinsic coupling between material's magnetisation and mechanical deformation. These materials also undergo structural phase transitions, with phase boundaries separating different…
Numerous full-field numerical methods exist concerning the digital description of polycrystalline materials and the modeling of their evolution during thermomechanical treatments. However, these strategies are globally dedicated to the…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Phase change memory (PCM) relies on a reversible transition between amorphous and crystalline states of a material, and stands as a promising candidate for next-generation, energy-efficient data storage and neuromorphic hardware. Here, we…
High harmonic generation (HHG) in solids could enable attosecond and ultraviolet light sources with high compactness, great controllability and rich functions. However, the HHG process is accompanied by a quite large wavevector mismatch…