Related papers: Structure of Molten FeCl2 and FeCl3
Cementite Fe3C is studied with first-principles calculations. Two possible positions of carbon atoms in the iron sublattice are considered: with prismatic or octahedral environment. Mossbauer spectra (MS) with parameters calculated for both…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
Machine-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin fluctuations must be captured either explicitly or…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The Fe/MgO magnetic tunnel junction is a classic spintronic system, with current importance technologically, and interest for future innovation. The key magnetic properties are linked directly to the structure of hard-to-access buried…
Irradiation-induced ductility loss is a major concern facing structural steels in next-generation nuclear reactors. Currently, the mechanisms for this are unclear but crucial to address for the design of reactor components. Here, the…
Concrete heterogeneity originates from its production process, which involves bonding aggregates with a binder matrix. This study presents a mesoscale finite element model (MFEM) that offers detailed insights into the fracture process at…
Alpha-Fe2O3 and alpha-Cr2O3 has been mechanical alloyed to prepare Fe1-xCrxO3 oxides for x = 0.2-0.8. Synchrotron X-ray diffraction and Raman spectra have shown inhomogeneous structure of {\alpha}-Fe2O3 and {\alpha}-Cr2O3 phases in…
Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
FeCl2 is a promising single-layer material with sizeable magnetic susceptibility and insulating character that can be easily grown by molecular beam epitaxy on various surfaces. In order to include it into the select palette of van der…
Moir\'e engineering in layered crystals has recently gained considerable attention due to the discovery of various structural and physical phenomena, including interfacial reconstruction, superconductivity, magnetism, and distinctive…
The atomic-level tunability that results from alloying multiple transition metals with d electrons in concentrated solid solution alloys (CSAs), including high-entropy alloys (HEAs), has produced remarkable properties for advanced energy…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
FeSe-derived superconductors show some unique behaviors relative to iron-pnictide superconductors, which are very helpful to understand the mechanism of superconductivity in high-Tc iron-based superconductors. The low-energy electronic…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…