Related papers: Materials selection rules for amorphous complexion…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
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…
Solute segregation is used to limit grain growth in nanocrystalline metals, but this stabilization often breaks down at high temperatures. Amorphous intergranular films can form in certain alloys at sufficiently high temperatures, providing…
Amorphous grain boundary complexions lack long-range crystalline order but are not featureless, as distinct gradients in structural short-range order have been reported through their thickness. In this work, we test the hypothesis that the…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
Amorphous materials lack long-range order but short-range order can still persist through the recurrence of similar local packing motifs. While the short-range order in bulk amorphous phases has been well studied and identified as an…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…
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…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Nanocrystalline metals typically have high fatigue strengths, but low resistance to crack propagation. Amorphous intergranular films are disordered grain boundary complexions that have been shown to delay crack nucleation and slow crack…
Linear complexions are defect states that have been recently discovered along dislocations in body centered cubic Fe-based alloys. In this work, we use atomistic simulations to extend this concept and explore segregation-driven structural…
Grain boundary complexions have been observed to affect the mechanical behavior of nanocrystalline metals, improving both strength and ductility. While an explanation for the improved ductility exists, the observed effect on strength…
Prediction of the glass forming ability (GFA) of alloys remains a major challenge. We are not able to predict the composition dependence of the GFA of even binary alloys. To investigate the effect of each element's propensity to form…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
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…
Metallic glasses are excellent candidates for biomedical implant applications due to their inherent strength and corrosion resistance. Use of metallic glasses in structural applications is limited, however, because bulk dimensions are…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa,…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…