相关论文: Dislocation-induced Y segregation at basal-prismat…

The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for…

Long-period moir\'e superlattices at the twisted interface of van der Waals heterostructures relax into preferential-stacking domains separated by dislocation networks. Here, we develop a mesoscale theory for dislocations in the networks…

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…

We consider d dimensional systems which are localized in the absence of interactions, but whose single particle (SP) localization length diverges near a discrete set of (single-particle) energies, with critical exponent \nu. This class…

Recent experiments have shown that colloidal crystals confined to weakly curved capillary bridges introduce groups of dislocations organized into `pleats' as means to relieve the stress caused by the Gaussian curvature of the surface. We…

Oxygen greatly affects the mechanical properties of titanium. In addition, dislocations and twin boundaries influence the plastics deformation of hcp metals. As part of a systematic study of defects interactions in Ti, we investigate the…

We present confocal microscopy studies of novel particle-stabilized emulsions. The novelty arises because the immiscible fluids have an accessible upper critical solution temperature. The emulsions have been created by beginning with…

Tribological phenomena are governed by combined effects of material properties, topology and surface-chemistry. We study the interplay of multiscale surface structures with molecular-scale interactions towards interpreting static frictional…

The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…

Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…

While intermetallic (IM)-metal interfaces in metallic alloys are critical for tuning mechanical properties, they can also act as failure sites, underscoring the importance of determining their strength. This study reports on a novel…

Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…

Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…

The paper presents a study of two full-core, edge dislocations of opposite Burgers vectors in 4H-SiC, conducted using the first-principles density functional theory methods. We have determined the creation energy of the dislocations as a…

The current interest in compositionally complex alloys including so called high entropy alloys has caused renewed interest in the general problem of solute hardening. It has been suggested that this problem can be addressed by treating the…

Oxygen vacancies are increasingly recognized to play a role in phenomena observed at transition-metal oxide interfaces. Here we report a study of SrRuO3/La0.7Sr0.3MnO3 (SRO/LSMO) interfaces using a combination of quantitative…

We investigate the equilibrium properties of a colloidal solution in contact with a soft interface. As a result of symmetry breaking, surface effects are generally prevailing in confined colloidal systems. In this Letter, particular…

Na is known to deliver very low energy capacity for sodium intercalation compared to Lithium. In this study, we use quantum mechanics based metadynamics simulations to obtain the free energy landscape for sodium ion intercalation from…

Physics-based Ising machines (IM) have been developed as dedicated processors for solving hard combinatorial optimization problems with higher speed and better energy efficiency. Generally, such systems employ local search heuristics to…

We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…