相关论文: Coarse Grained modeling of Zeolitic Imidazolate Fr…
Using first-principles based Density Functional Theory (DFT), we have investigated the structural instabilities in the austenite phases of Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys (MSMA). A complete softening…
We use the phase-field method to study the martensitic transformation at the nanoscale. For nanosystems such as nanowires and nanograins embedded in a stiff matrix, the geometric constraints and boundary conditions have an impact on…
In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional…
Needle-like twins are observed experimentally within the transition layer at the martensite-twinned martensite interface. We utilize a phase-field approach to investigate this microstructure. Our goal is to simulate the morphology of the…
Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…
In this paper we continue to investigate the lattice models obtained from 2d CFTs via the construction introduced in [arXiv:2112.01563]. On the side of the 2d CFT we consider the cloaking boundary condition relative to a fixed fusion…
In this paper, the impact behaviour of composite laminates is investigated, and their potential for ballistic protection assessed, as a function of the reinforcing materials and structures for three representative fibre-reinforced epoxy…
Alnico magnets have gained renewed interest in the search for rare-earth free permanent magnets due to their high thermal stability and magnetisation. However, the limited coercivity of these shape-anisotropy-based alloys constrains their…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…
Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge. While Large Language Models…
Computational experiments are used to show that grain boundary mobility is independent of driving force in a two-dimensional, square-lattice Ising model with Metropolis kinetics. This is established over the entire Monte Carlo temperature…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
We present a theoretical study of magneto-optical trapping (MOT) force exerted on magnesium monofluoride (MgF) with 3D rate equations, in which we have considered the complex vibrational and rotational levels and the effects of small…
Direct experimental characterization of indentation-induced martensitic microstructures in pseudoelastic shape memory alloys (SMAs) is not possible, and thus there is a lack of evidence and understanding regarding the microstructure pattern…
We analyze the performance of a reduced-order simulation of geometric meta-materials based on zigzag patterns using a simplified representation. As geometric meta-materials we denote planar cellular structures which can be fabricated in 2d…
Ferromagnetism (FM) is the cornerstone of permanent magnets, data storage and other technologies that directly impact our everyday life by their implementation in standard applications and devices. When downscaling bulk materials into their…
Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question:…
In spatial dimensions d >= 2, Kondo lattice models of conduction and local moment electrons can exhibit a fractionalized, non-magnetic state (FL*) with a Fermi surface of sharp electron-like quasiparticles, enclosing a volume quantized by…
The crystal structures, martensitic structural transitions and magnetic properties of MnCo1-xFexSi (0 <= x <= 0.50) alloys were studied by differential scanning calorimetry (DSC), x-ray powder diffraction (XRD) and magnetic measurements. In…