Related papers: Structure of Molten FeCl2 and FeCl3
Heterogeneous atomic magnetic chains are built by atom manipulation on a Cu$_2$N/Cu (100) substrate. Their magnetic properties are studied and rationalized by a combined scanning tunneling microscopy (STM) and density functional theory…
Biotite crystals are phyllosilicate trioctahedral micas with the general chemical formula K(Mg,Fe)3AlSi3O10(OH)2 that form a solid-solution series with iron-poor phlogopite and iron-rich annite endmembers. With a wide band gap energy and a…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…
A major goal in earthquake physics is to derive a constitutive framework for fault slip that captures the dependence of shear strength on fault rheology, sliding velocity, and pore-fluid pressure. In this study, we present H-MEC…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
In this work, we have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. Within the wider context of water dynamics in soils, and with a particular…
Details of the nuclear structure of $^{\rm 129}$Xe, such as the quadrupole deformation and the nuclear diffuseness, are studied by extensive measurements of anisotropic-flow-related observables in Xe--Xe collisions at a centre-of-mass…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challenge in condensed matter physics. Here we apply highly…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
Structure and composition of iron chalcogenides have a delicate relationship with magnetism and superconductivity. In this report we investigate the iron sulfide layered tetragonal phase (t-FeS), and compare with three-dimensional hexagonal…
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…
Molecular clouds (MCs) are the birthplaces of new stars in galaxies. A key component of MCs are photodissociation regions (PDRs), where far-ultraviolet radiation plays a crucial role in determining the gas's physical and chemical state.…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
We present hard X-ray and neutron diffraction measurements on the polar fluorocarbons HCF3 and H3CF under supercritical conditions and for a range of molecular densities spanning about a factor of ten. The Levesque-Weiss-Reatto inversion…
We present the results of first-principles molecular-dynamics simulations of molten silicates, based on the density functional formalism. In particular, the structural properties of a calcium aluminosilicate $ [$ CaO-Al$_2$O$_3$-SiO$_2$ $…