相关论文: Frequency estimate for multicomponent crystalline …
Nitrogen, the most abundant element in Earth's atmosphere, exists as a diatomic gas under standard temperature and pressure. In the two-dimensional (2D) limit, atomically thin nitrogen, termed nitrogene, has been theoretically predicted to…
Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The…
According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lot of new bulk-immiscible alloys. Although numerous alloys…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
In this study, we investigate the structure-stability relationship of hypothetical Nd-Fe-B crystal structures using descriptor-relevance analysis and the t-SNE dimensionality reduction method. 149 hypothetical Nd-Fe-B crystal structures are…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…
The dark matter may consist not of one elementary particle but of different species, each of them contributing a fraction of the observed dark matter density. A major theoretical difficulty with this scenario --dubbed multi-component dark…
Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
The discovery of graphene and other two-dimensional (2-D) materials has stimulated a general interest in low-dimensional (low-D) materials. Whereas long time ago, Peierls and Landau's theoretical work demonstrated that any one- and…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Multiple structure and symmetry types and their transformations are discovered in quasi-two-dimensional (quasi-2D) Cr2Ge2Te6 crystal in surprisingly very narrow temperature range of 2 K and magnetic field range of 0.07 T using a homebuilt…
The simulated matter distribution on large scales is studied using core-sampling, cluster analysis, inertia tensor analysis, and minimal spanning tree techniques. Seven simulations in large boxes for five cosmological models with COBE…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Band structure for a crystal generally consists of connected components in energy-momentum space, known as band complexes. Here, we explore a fundamental aspect regarding the maximal number of bands that can be accommodated in a single band…