Related papers: Pseudoelastic deformation in Mo-based refractory m…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
Refractory high-entropy alloys show promising resistance to irradiation, yet little is known about the fundamental nature of radiation-induced defect formation. Here, we simulate threshold displacement energies in equiatomic MoNbTaVW using…
As structural and functional materials, topologically close-packed (TCP) phases of transition metal compounds offer a wide range of attractive properties. Due to their complex crystal structure and the resulting brittleness, the knowledge…
Controlling planar fault shearing mechanisms is key for improving the high-temperature creep performance of gamma prime-strengthened high-temperature superalloys. This work examines how the Ti concentration in L12-strengthened CoNi-based…
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated…
Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…
The deformation mechanisms of an extruded Mg-5Y-0.08Ca (wt. %) alloy were analyzed by means of micropillar compression tests on single crystals along different orientations -- selected to activate specific deformation modes -- as well as…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…
We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…
Experiments on twisted double bilayer tungsten diselenide have demonstrated that moir'e semiconductors can realize a relativistic Mott transition, i.e., a quantum phase transition from a Dirac semimetal to a correlated insulating state, by…
A comprehensive literature review on recently rediscovered Co- and/or CoNi-based superalloys, strengthened by the {\gamma}' phase, revealed a relationship between the configurational entropy of the system and the {\gamma}' solvus…
This study describes the synthesis and characterization of Nb2TiW and Nb2TiMo medium entropy alloys (MEAs). The Nb2TiW and Nb2TiMo MEAs can be successfully synthesized by an arc melting method. Their structures and superconducting…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…
Diffusion couples Zn/CuxTiy were prepared by the melting contact method and then annealed at 663K for various times. Using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), we discovered 7 new systems, i.e.…
High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…
In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…
Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show…
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…