Related papers: Anisotropic work function of elemental crystals
The formulation of a new prism finite element is presented for the nonlinear analysis of solid shells subject to large strains and large displacements. The element is based on hierarchical, heterogeneous, and anisotropic shape functions. As…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
This paper presents a new machine learning-based approach to investigate anisotropic yield surfaces of sheet metals by means of virtual experiments. The new sampling approach is based on the machine learning technique known as active…
This work develops a unified framework for inferring, representing, and statistically characterizing an anisotropic strength surface directly from molecular dynamics data. Large-scale tensile loading simulations are used to generate failure…
Identifying single phase, high-entropy systems has been a prominent research focus of materials engineering over the past decade. The considerable effort in computational modeling and experimental verification has yielded several methods…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
The full elasticity tensor for nano-crystalline copper is derived in molecular simulations by performing numerical tests for a set of generated samples of the polycrystalline material. The results are analysed with respect to the anisotropy…
Electron emission can be utilised to measure the work function of the surface. However, the number of significant digits in the values obtained through thermionic-, field- and photo-emission techniques is typically just two or three. Here,…
In this paper, we present the ability of the Lattice Boltzmann (LB) equation, usually applied to simulate fluid flows, to simulate various shapes of crystals. Crystal growth is modeled with a phase-field model for a pure substance,…
Polar ice develops anisotropic crystal orientation fabrics under deformation, yet ice is most often modelled as an isotropic fluid. We present three-dimensional simulations of the crystal orientation fabric of Derwael Ice Rise including the…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly non-spherical shapes,…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Magnetocrystalline anisotropy is a fundamental property of magnetic materials that determines the dynamics of magnetic precession, the frequency of spin waves, the thermal stability of magnetic domains, and the efficiency of spintronic…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Heterogeneous materials exhibit anisotropy which is influenced by factors such as individual phase properties and microstructural configuration that form crucial descriptors of heterogeneity. A review of anisotropy indices proposed in the…