Related papers: Anisotropic work function of elemental crystals
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
The bulk behaviour of granular materials is tied to its mesoscale and particle-scale features: strength properties arise from the buildup of various anisotropic structures at the particle-scale induced by grain connectivity (fabric), force…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…
Anisotropic core-shell model of a nano-grained polycrystal, proposed recently for nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals of cubic symmetry. Materials selected for analysis differ in…
Understanding of the complex mechanical behavior of metal-organic frameworks (MOF) beyond their elastic limit will allow the design of real-world applications in chemical engineering, optoelectronics, energy conversion apparatus, and…
We present a straightforward analytical-numerical methodology for determining polynomially complete and irreducible scalar-valued invariant sets for anisotropic hyperelasticity. By applying the proposed technique, we obtain irreducible…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
In this paper we develop and implement anisotropic radial basis function methods for simulating the dynamics of ice sheets and glaciers. We test the methods on two problems: the well-known benchmark ISMIP-HOM B that corresponds to a glacier…
The discovery and design of functional materials for energy harvesting and electronic applications require accurate predictions of their optical and transport properties. While several existing databases contain the first-order optical…
Rock formations often exhibit transversely anisotropic elastic behavior due to their layered structure. Such materials are characterized by five independent elastic constants. In the context of petroleum applications, it is often…
We calculate the leading Weyl term of the counting function for a mono-crystalline quartz sphere. In contrast to other studies of counting functions, the anisotropy of quartz is a crucial element in our investigation. Hence, we do not…
The anisotropic magnetic properties of the antiferromagnetic compound CePd$_2$Ge$_2$, crystallizing in the tetragonal crystal structure have been investigated in detail on a single crystal grown by Czochralski method. From the electrical…
We report magneto-crystalline anisotropy (MCA) calculations of Fe, Co and Ni slabs of various thicknesses and crystallographic orientations from two Density Functional Theory codes based either on a plane wave or a local atomic basis set…
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…