Related papers: Empirical oscillating potentials for alloys from a…
The measured magnetization dynamics of ferromagnetic iron--cobalt Fe$_{1-x}$Co$_x$ alloys show a strong dependence on the alloy composition, especially near $x=0.25$. Here, we calculate from first principles the electron-phonon coupling…
In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, to translation,…
Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We incorporate realistic pair potential energies directly into a non-linear least-square fit of diffraction data to quantitatively compare structure models with experiment for the Ni-rich $d$(AlNiCo) quasicrystal. The initial structure…
de Haas-van Alphen oscillation spectrum is studied for an idealized two-dimensional Fermi liquid with two parabolic bands in the case of canonical (fixed number of quasiparticles) and grand canonical (fixed chemical potential) ensembles. As…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The…
Metallic glasses are excellent candidates for biomedical implant applications due to their inherent strength and corrosion resistance. Use of metallic glasses in structural applications is limited, however, because bulk dimensions are…
Charge density and magnetization density profiles of one-dimensional metals are investigated by two complementary many-body methods: numerically exact (Lanczos) diagonalization, and the Bethe-Ansatz local-density approximation with and…
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of…
The interactions between elementary excitations such as phonons, plasmons, magnons, or particle-hole pairs, drive emergent functionalities and electronic instabilities such as multiferroic behaviour, anomalous thermoelectric properties,…
The exponentially strong damping of the conventional Friedel oscillations at elevated temperature T as well as due to disorder poses a severe problem to the Hume-Rothery (HR) stabilization mechanism of amorphous and quasicrystalline alloys.…
The valence states of Mg-Al alloys are compared to those of reference materials (pure Mg and Al metals, and intermetallics). Two methods based on X-ray emission spectroscopy are proposed to determine the phases and their proportion: first,…
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the…
In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT+U calculations to compute the enthalpy of formation of the…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…