相关论文: First-principles data for solid-solution strengthe…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…
In this work electron backscattered diffraction (EBSD)-assisted slip trace analysis and transmission electron microscopy have been utilized to investigate the interaction of basal dislocations with precipitates in the Mg alloys…
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…
The design and development of cutting-edge light materials for extreme conditions including high-speed impact remains a continuing and significant challenge in spite of steady advances. Magnesium (Mg) and its alloys have gained much…
Ab initio-calculated ideal strength and toughness describe the upper limits for mechanical properties attainable in real systems and can, therefore, be used in selection criteria for materials design. We employ density-functional ab initio…
We use first principles calculations to study the influence of thermomechanical loads on the energetics of precipitation in magnesium-aluminum alloys. Using Density Functional Theory simulations, we present expressions of the energy of…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
Minor alloying is widely used to control mechanical properties of metallic glasses (MGs). The present understanding of how a small amount of alloying element changes strength is that the additions lead to more efficient packing of atoms and…
Magnesium alloys have become increasingly important for various potential industrial applications, especially in energy storage, due to their outstanding properties. However, a clear under-standing of the dissolution mechanism of magnesium…
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…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…
Magnesium alloys are emerging as promising alternatives to traditional orthopedic implant materials thanks to their biodegradability, biocompatibility, and impressive mechanical characteristics. However, their rapid in-vivo degradation…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
Mg-based alloys are industrially used for structural applications, both as solid solutions alloys and as composites containing intermetallic compounds. However, a further development in terms of mechanical properties requires the…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…