Related papers: Hidden scale invariance of metals
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
This paper complements a previous study of the isotropic and nematic phases of the Gay-Berne liquid-crystal model [Mehri et al., Phys. Rev. E 105, 064703 (2022)] with a study of its smectic B phase found at high density and low…
Results from molecular dynamics simulations of two viscous molecular model liquids -- the Lewis-Wahnstrom model of ortho-terphenyl and an asymmetric dumbbell model -- are reported. We demonstrate that the liquids have a ``hidden''…
This paper presents a numerical study of the Gay-Berne liquid crystal model with parameters corresponding to calamitic (rod-shaped) molecules. The focus is on the isotropic and nematic phases at temperatures above unity. There we find…
Intermittency is one of central obstacles for understanding small-scale dynamics in the fully developed hydrodynamic turbulence. The modern approach is largely based on the multifractal theory of Parisi and Frisch which is, however,…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymorphs; a structural diversity that arises from a delicate…
In many published articles isobaric behavior in DAC chambers has been reported On the other hand, a clear isochoric behavior in the chambers were reported. Thus, Isochoric or isobaric condition remain an open question. In isochoric…
A simulation can stand its ground against experiment only if its prediction uncertainty is known. The unknown accuracy of interatomic potentials (IPs) is a major source of prediction uncertainty, severely limiting the use of large-scale…
We show that the unexpected metallic behavior (the so-called two-dimensional metal-insulator transition) observed in low-density Silicon metal-oxide-semiconductor field-effect transistors (Si-MOSFETs) is controlled by a unique…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
The recent theoretical prediction by Maimbourg and Kurchan [arXiv:1603.05023] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension $d$ goes to infinity is…
Mechanical properties of engineering alloys are strongly correlated to their microstructural length scale. Diffusive insta- bilities of the Mullins-Sekerka type is one of the principal mechanisms through which the scale of the…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
The discovery of Weyl and Dirac semimetals has produced a number of dramatic physical effects, including the chiral anomaly and topological Fermi arc surface states. We point out that a very different but no less dramatic physical effect is…
Understanding the spatial distribution of metals within galaxies allows us to study the processes of chemical enrichment and mixing in the interstellar medium (ISM). In this work, we map the two-dimensional distribution of metals using a…