相关论文: Medium-range structural order in amorphous arsenic

We introduce and solve exactly a class of interacting particle systems in one dimension where particles hop asymmetrically. In its simplest form, namely asymmetric zero range process (AZRP), particles hop on a one dimensional periodic…

A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…

Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP) is one of the applications of rotational…

Chemical short-range order (CSRO), a form of nanoscale special atom arrangement, has been found to significantly alter material properties such as dislocation motion and defect dynamics in various alloys. Here, we use Fe-Ni-Cr alloys to…

A two dimensional amorphous material is modeled as an assembly of mesoscopic elemental pieces coupled together to form an elastically coherent structure. Plasticity is introduced as the existence of different minima in the energy landscape…

Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…

We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…

We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…

Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…

Since the pioneering efforts of Duwez and coworkers in 1965, when a solid amorphous phase of Pd-Si ($a$-PdSi) was obtained in the vicinity of the eutectic concentration, much work has been done. However, some points related to the atomic…

We consider self-organization and memory formation in a mesoscopic model of an amorphous solid subject to a random shear strain protocol confined to a strain range $\pm \varepsilon_{\rm max}$. We develop proper read-out protocols to show…

The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…

The complex metal oxides Mn2ASbO6 (A=In, Sc) with a corundum-related structure A3BO6 have been prepared as polycrystalline powders by a solid state reaction route. The crystal structure and magnetic properties have been investigated using a…

Mixed (asymmetric) orthogonal arrays (MOAs) generalize classical orthogonal arrays by allowing columns over different alphabets. However, their study requires very different structural tools than those used for symmetric orthogonal arrays…

For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

We instigate the angle-dependent magnetoresistance (AMR) of the layered nodal-line Dirac semimetal ZrSiS for the in-plane and out-of-plane current directions. This material has recently revealed an intriguing butterfly-shaped in-plane AMR…

In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…

Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…

The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does…