Related papers: Point defect concentrations in metastable Fe-C all…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
In this article, we investigated the effect of Cr substitution in place of Fe on the structural, magnetic and transport properties of $\mathrm{Co_2FeSi}$ alloy. A comprehensive structural analysis is done using X-ray diffraction (XRD) and…
Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…
We reconsider the effect of disorder on the properties of a superconductor characterized by a sign-changing order parameter appropriate for Fe-based materials. Within a simple two band model, we calculate simultaneously $T_c$, the change in…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
The situation of the decay of the metastable phase on the several types of heterogeneous centers is described analytically. The total number of heterogeneous centers is supposed to be equal for different types. This description decomposes…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
We employ the constrained density functional theory to investigate cluster phenomena for the $^{12}$C nucleus. The proton and neutron densities are generated from the placement of three $^{4}$He nuclei (alpha particles) geometrically. These…
The framework of nuclear energy density functionals is applied to a study of the formation and evolution of cluster states in nuclei. The relativistic functional DD-ME2 is used in triaxial and reflection-asymmetric relativistic…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
The stability of a Shastry-Sutherland ShSu phase as a function of electron concentration is investigated through the field dependence of thermal and magnetic properties of the solid solution Ce_{2-x}Pd_{2+y}In_{1-z} in the antiferromagnetic…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
We explore higher-dimensional conformal field theories (CFTs) in the presence of a conformal defect that itself hosts another sub-dimensional defect. We refer to this new kind of conformal defect as the composite defect. We elaborate on the…
We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…
Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most…
Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…
Order-disorder transformations hold an essential place in chemically complex high-entropy ferritic-steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of…
Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…
In the layered iron-based superconductor YFe2Ge2, a high Sommerfeld ratio of ~100 mJ/molK^2 and a T^(3/2) temperature dependence of the electrical resistivity at low temperature T indicate strong electronic correlations and point towards an…