相关论文: Multi-principal element grain boundaries: Stabiliz…
Nanocrystalline Al-Mg alloys are used to isolate the effect of grain boundary doping on the strength of nanostructured metals. Mg is added during mechanical milling, followed by low homologous temperature annealing treatments to induce…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
Conventional crystalline alloys usually possess a low atomic size difference in order to stabilize its crystalline structure. However, in this article, we report a single phase chemically complex alloy which possesses a large atomic size…
We present a systematic study of the magnetic properties of L1$_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
Soft magnetic materials have low coercive fields and high permeability. Recently, nanocrystalline alloys obtained using annealing amorphous alloys have attracted much interest since nanocrystalline alloys with small grain sizes of tens of…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered BCC Ta-Nb-Hf-Zr-Ti high entropy alloy superconductor appears to display properties of…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
Our ab initio study suggests that boron segregation to the Sigma 5(310)[001] grain boundary should strengthen the boundary up to 1.5 ML coverage (15.24 at/nm^2). The maximal effect is observed at 0.5 ML and corresponds to boron atoms…
Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…
Structural characterization of nanoscale-two-metal-phase systems, which exhibit partial, complete, or no mixing when co-sputtered with a few percent of a minority element, is extremely challenging. Co-sputtering two metals at room…
The thermal boundary resistance (Kapitza resistance) of (001) twist grain boundaries in silicon nanowires depends on the mismatch angle. This dependence is systematically investigated by means of nonequilibrium molecular dynamics…
We investigated the influence of the Ta buffer layer on the thermal stability of polycrystalline Ta/ MnN/ CoFeB exchange bias systems, showing high exchange bias of about 1800 Oe at room temperature. The thermal stability of those trilayer…
Pulsed Laser Deposition allows to obtain W and W-Ta alloy coatings with different nanostructures, monitored by X-ray diffraction. The correlation between such structures and the elastic properties is investigated for amorphous-like,…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Practical applications of nanocrystalline metallic thin films are often limited by instabilities. In addition to grain growth, the thin film itself can become unstable and collapse into islands through solid-state dewetting. Selective…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a…