相关论文: First-principles data for solid-solution strengthe…
First-principles calculations were carried out to study the segregation behavior of Mg, and Cu and their effect on the energy and mechanical properties of different Al grain boundaries (GBs). Four symmetrical tilt GBs were selected for…
The mechanical properties of Mg-Al alloys are greatly influenced by the complex intermetallic phase Mg$_{17}$Al$_{12}$, which is the most dominant precipitate found in this alloy system. The interaction of basal edge and 30$^\text{o}$…
This paper describes an attempt to construct a first-principles theory of the fracture toughness of crystalline solids. It is based on the thermodynamic dislocation theory (TDT), which starts with the assertion that dislocations in solids…
The softening and strengthening contributions in pre-deformed and aged Al-Mg-Cu alloys containing 3wt.%Mg and 0.5wt.%Cu are evaluated by a combination of microscopy, mechanical testing and modelling. A refined phenomenological model for the…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
In the field of materials science, exploring the relationship between composition, microstructure, and properties has long been a critical research focus. The mechanical performance of solid-solution Mg-Gd alloys is significantly influenced…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
Interactions among dislocations and solute atoms are the basis of several important processes in metals plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which…
Strengthening by grain refinement via the Hall-Petch mechanism and softening by nanograin formation via the inverse Hall-Petch mechanism have been the subject of argument for decades, particularly for ultrafine-grained materials. In this…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Basal slip acts as a secondary deformation mode in hexagonal close-packed titanium and becomes one of the primary mechanisms in titanium alloyed with simple metals. As these solute elements also lead to a pronounced reduction of the energy…
Ni-based superalloys have been the subject of enormous usage in scenarios where the loading is heavy and often occurs at elevated temperatures. The strengthening mechanisms that come into play within the metallic lattice have been studied…
This paper presents a consistent computational framework for multiscale 1st order finite strain homogenization and stability analyses of rate-independent solids with periodic microstructures. Based on the principle of multiscale virtual…
Magnesium (Mg) and its alloys have a great potential as structural materials due to their beneficial combination of high strength to weight ratio, high thermal conductivity and good machinability. However, few literatures about Mg coatings…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
Zinc alloys have emerged as promising candidates for biodegradable materials due to their remarkable biocompatibility and favorable mechanical characteristics. The incorporation of alloying elements plays an essential role in advancing the…
Mg represents a group of technically important hexagonal-close packed (hcp) metals whose mechanical behaviors are very different from body-centered cubic (bcc) and face-centered cubic (fcc) metals and the underlying mechanisms remain…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
Additively manufactured (AM) aluminum alloys with high strength and thermal stability have broad applications in turbine engines, vacuum pumps, heat exchangers, and many other industrial systems. Employing precipitates with an L1$_2$…
The future of space exploration and human settlement beyond Earth hinges on a deeper understanding of in space manufacturing processes. The unique physical conditions and scarcity of experimental data demand robust computational models to…