Related papers: Anisotropic work function of elemental crystals
A fundamental characteristic of matter is its ability to form ordered structures under the right thermodynamic conditions. Predicting these structures - and their properties - from the attributes of a material's building blocks is the holy…
One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to be modified by a alteration of their chemical composition. The possibility to tune their magnetic properties provides an interesting playground…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
A previous work [1] experimentally confirmed that the special polarization characteristic features of a three-dimensional terahertz (THz) photonic crystal with a silicon inverse diamond structure whose lattice point shape was vacant regular…
Black phosphorus has attracted great research interest due to its numerous applications in electronic devices, optoelectronic devices, energy storages and so on. Compared with the majority of two-dimensional materials, black phosphorus…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
In this paper we consider functions of the type $$f(x) = \sum_{n=0}^\infty a_n g(b_nx+\theta_n),$$ where $(a_n)$ are independent random variables uniformly distributed on $(-a^n, a^n)$ for some $0<a<1$, $b_{n+1}/b_n \geq b >1$, $a^2b> 1$…
The focus of the article is on analysis of skew-symmetric weight matrix functions for interfacial cracks in two dimensional anisotropic solids. It is shown that the Stroh formalism proves to be an efficient approach to this challenging…
Froth flotation predominantly separates particles according to their differences in wettability. However, other particle properties such as size, shape or density significantly influence the separation outcome as well. Froth flotation is…
We calculated a four-point correlation function G_4(k,r;t) and the corresponding structure factor S_4(k,q;t) for a model glass-forming binary mixture. These functions measure the spatial correlations of the relaxation of different…
In this paper, we predict the effect of texture on the anisotropy in plastic properties of polycrystalline metallic sheets. The constituent grain behavior is modelled using the new single crystal yield criterion developed by Cazacu, Revil,…
Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…
Anisotropy in granular materials arises from both the internal fabric and the directionality of the stress state, yet separating these effects experimentally remains challenging. This study develops a first-order linearisation of the…
Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
Normal mode analysis offers an efficient way of modeling the conformational flexibility of protein structures. Simple models defined by contact topology, known as elastic network models, have been used to model a variety of systems, but the…
The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a…
Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are…
We report our numerical results for the effect of magnetic anisotropy on a Skyrmion crystal with a high topological number of two, which was recently discovered in an itinerant electron model [R. Ozawa, S. Hayami, and Y. Motome, Phys. Rev.…