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The cubic spinel FeCr2S4 has been receiving immense research interest because of its emergent phases and the interplay of spin, orbital and lattice degrees of freedom. Despite the intense research, several fundamental questions are yet to…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
Mixing grains with different properties is a remarkably challenging process, relevant to many industrial applications. Rotating drums have been used extensively as model systems to study granular media flow and mixing and segregation.…
Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…
Thermally activated magnetization decay is studied in ensembles of clusters of interacting dipolar moments by applying the master-equation formalism, as a model of thermal relaxation in systems of interacting single-domain ferromagnetic…
Spectral clustering has found extensive use in many areas. Most traditional spectral clustering algorithms work in three separate steps: similarity graph construction; continuous labels learning; discretizing the learned labels by k-means…
The Dirichlet process (DP) is a fundamental mathematical tool for Bayesian nonparametric modeling, and is widely used in tasks such as density estimation, natural language processing, and time series modeling. Although MCMC inference…
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
Single crystals of MgB2 with a size up to 1.5x0.9x0.2 mm3 have been grown with a high pressure cubic anvil technique. The crystal growth process is very peculiar and involves an intermediate nitride, namely MgNB9. Single crystals of BN and…
Two-dimensional magnetic materials (2D-MM) are an exciting playground for fundamental research, and for spintronics and quantum sensing. However, their large-grain large-area synthesis using scalable vapour deposition methods is still an…
We present a unique study of the frustrated spinel MgV2O4 which possesses highly coupled spin, lattice and orbital degrees of freedom. Using large single-crystal and powder samples, we find a distortion from spinel at room temperature…
The solidification and macro-segregation problem involving unsteady multi-physics and multi-phase fields is typically a complex process with mass, momentum, heat, and species transfers among solid, mushy, and liquid phase regions. The…
The paper compares the statistical description of physical-metallurgical processes and ceramic-polycrystalline evolutions, termed the normal grain growth (NGG), as adopted to soft- and chemically-reactive grains, with a Smoluchowski's…
Compared to cubic metals, whose primary slip mode includes twelve equivalent systems, the lower crystalline symmetry of hexagonal close-packed metals results in a reduced number of equivalent primary slips and anisotropy in plasticity,…
Radiation-induced segregation (RIS) and chemical redistribution in structural alloys can significantly degrade material performance, ultimately leading to failure. In this study, building on previous work by the authors [1], we investigate…
The study investigates the density, phase composition, microstructure and mechanical properties (microhardness, fracture toughness) of binderless WC + SiC and WC + SiC + C ceramics obtained by Spark Plasma Sintering (SPS). Nanopowders of…
Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…
An atomic-scale model for silicate solutions is introduced for investigation of the nucleation process during zeolite synthesis in the absence of a structure directing agent. Monte Carlo schemes are developed to determine the equilibrium…
The design and engineering of molecular communication (MC) components capable of processing chemical concentration signals is the key to unleashing the potential of MC for interdisciplinary applications. By controlling the signaling pathway…
We studied the diluted magnetic semiconductor by the self-consistent Green's function approach, which treats the spin-wave kinematics appropriately at finite temperatures. The critical temperature can be obtained by a simple formula in a…