A Mechanistic Analysis of Phase Evolution and Hydrogen Storage Behavior in Nanocrystalline Mg(BH4)2 within Reduced Graphene Oxide.

Magnesium borohydride (Mg(BH4)2, abbreviated here MBH) has received tremendous attention as a promising onboard hydrogen storage medium due to its excellent gravimetric and volumetric hydrogen storage capacities. While the polymorphs of MBH-alpha (α), beta (β), and gamma (γ)-have distinct properties, their synthetic homogeneity can be difficult to control, mainly due to their structural complexity and similar thermodynamic properties. Here, we describe an effective approach for obtaining pure polymorphic phases of MBH nanomaterials within a reduced graphene oxide support (abbreviated MBHg) under mild conditions (60-190 °C under mild vacuum, 2 Torr), starting from two distinct samples initially dried under Ar and vacuum. Specifically, we selectively synthesize the thermodynamically stable α phase and metastable β phase from the γ-phase within the temperature range of 150-180 °C. The relevant underlying phase evolution mechanism is elucidated by theoretical thermodynamics and kinetic nucleation modeling. The resulting MBHg composites exhibit structural stability, resistance to oxidation, and partially reversible formation of diverse [BH4]- species during de- and rehydrogenation processes, rendering them intriguing candidates for further optimization toward hydrogen storage applications

Oxide‐Based Solid‐State Batteries: A Perspective on Composite Cathode Architecture

The garnet-type phase Li$_7$La$_3$Zr$_2$O$_{12}$ (LLZO) attracts significant attention as an oxide solid electrolyte to enable safe and robust solid-state batteries (SSBs) with potentially high energy density. However, while significant progress has been made in demonstrating compatibility with Li metal, integrating LLZO into composite cathodes remains a challenge. The current perspective focuses on the critical issues that need to be addressed to achieve the ultimate goal of an all-solid-state LLZO-based battery that delivers safety, durability, and pack-level performance characteristics that are unobtainable with state-of-the-art Li-ion batteries. This perspective complements existing reviews of solid/solid interfaces with more emphasis on understanding numerous homo- and heteroionic interfaces in a pure oxide-based SSB and the various phenomena that accompany the evolution of the chemical, electrochemical, structural, morphological, and mechanical properties of those interfaces during processing and operation. Finally, the insights gained from a comprehensive literature survey of LLZO–cathode interfaces are used to guide efforts for the development of LLZO-based SSBs

Influence of (111) texture on bonding strength in low-temperature bonding of nanotwinned Ag films: Experimental insights and void closure modeling

Low-temperature bonding of nanotwinned (NT-) metals holds great potential for enhancing the performance and reliability of electronic interconnections. In this study, we performed low-temperature bonding of (111)-oriented nanotwinned silver (NT-Ag) films and thoroughly investigated the influence of (111) texture on the interfacial microstructure and bonding strength of the joints. The results demonstrated that high-quality bonding of highly (111)-oriented NT-Ag films was achieved even at 200 °C in air. The defect-free, coherent Ag(111)Ag(111) bonding interface was formed via face-to-face bonding of the highly (111)-oriented columnar grains. The shear strength of the joints significantly increased with the rise in (111) texture intensity. Moreover, we developed the void closure model to quantitatively elucidate the contribution of (111) texture to void closure and bonding ratio. Modeling results revealed that the (111) texture, with the highest surface diffusion coefficient, greatly increased the interfacial bonding ratio by accelerating surface source diffusion, thereby enabling high-strength bonding at low temperatures. The experimental validation and modeling results presented here contribute a novel perspective for optimizing interfacial microstructure and bonding strength by regulating the surface texture in the solid-state bonding of metals

Experimental investigation of phase equilibria in the Cu-Ni-Si ternary system

The phase equilibria in the Cu-Ni-Si ternary system have been investigated experimentally by means of electron probe microanalysis (EPMA), X-ray diffraction (XRD) and differential scanning calorimetry (DSC) analysis on equilibrated ternary alloys. Three isothermal sections at 1073, 1173 and 1273 K are determined in the whole composition range. The existence of liquid phase and the ternary compound τ1 is confirmed at 1073 K. The binary γ (Cu 5Si), γ (Ni31Si12), δ (Ni 2Si) and 0 (Ni2Si) phases exhibit a considerable solubility of a third element. In addition, the c (Cu5Si) and h (Ni2Si) phases can be stabilized by the addition of Ni and Cu, respectively. ? 2013 Elsevier B.V. All rights reserved

Machine learning-guided design and development of metallic structural materials

In recent years, the advent of machine learning (ML) in materials science has provided a new tool for accelerating the design and discovery of new materials with a superior combination of mechanical properties for structural applications. In this review, we provide a brief overview of the current status of the ML-aided design and development of metallic alloys for structural applications, including high-performance copper alloys, nickel- and cobalt-based superalloys, titanium alloys for biomedical applications and high strength steel. We also present our perspectives regarding the further acceleration of data-driven discovery, development, design and deployment of metallic structural materials and the adoption of ML-based techniques in this endeavor

Machine learning-accelerated first-principles predictions of the stability and mechanical properties of L12-strengthened cobalt-based superalloys

As promising next-generation candidates for applications in aero-engines, L12-strengthened cobalt (Co)-based superalloys have attracted extensive attention. However, the L12 strengthening phase in first-generation Co-Al-W-based superalloys is metastable, and both its solvus temperature and mechanical properties still need improvement. Therefore, it is necessary to discover new L12-strengthened Co-based superalloy systems with a stable L12 phase by exploring the effect of alloying elements on their stability. Traditional first-principles calculations are capable of providing the crystal structure and mechanical properties of the L12 phase doped by transition metals but suffer from low efficiency and relatively high computational costs. The present study combines machine learning (ML) with first-principles calculations to accelerate crystal structure and mechanical property predictions, with the latter providing both the training and validation datasets. Three ML models are established and trained to predict the occupancy of alloying elements in the supercell and the stability and mechanical properties of the L12 phase. The ML predictions are evaluated using first-principles calculations and the accompanying data are used to further refine the ML models. Our ML-accelerated first-principles calculation approach offers more efficient predictions of the crystal structure and mechanical properties for Co-V-Ta- and Co-Al-V-based systems than the traditional counterpart. This approach is applicable to expediting crystal structure and mechanical property calculations and thus the design and discovery of other advanced materials beyond Co-based superalloys

Microstructure Map for Self-Organized Phase Separation during Film Deposition

Drastically different two-phase microstructures have been reported for alloy epitaxial films, including self-organized nanoscale concentration modulations of vertical and lateral stripes. To understand the disparity of these microstructures, we study their formation mechanisms via spinodal decomposition during film deposition with the aid of computer simulations. Based on the simulation results, a microstructure map is established that describes relationships among the morphology of self-organized two-phase microstructure, initial alloy composition, and deposition rate relative to the phase separation kinetics in the film. Depending on the deposition rate relative to the kinetics of spinodal decomposition in the film, both laterally and vertically modulated microstructures could be obtained.Ministry of Science and Technology [2009DFA52170]; National Natural Science Foundation [51031003, 50971109]; National Key Basic Research Program (973 Program) [2012CB825700]; Scholarship Council of China [2010631057]; NSF [DMR1008349]; AFOSR [FA9550-09-1-0014

The influence of partitioning on the growth of intragranular α in near-β Ti alloys

We report on partitioning of alloying elements during the formation of fine intragranular α plates in a Ti-55521 alloy after thermo-mechanical processing (TMP) and isothermal ageing at 923 K. The microstructures were characterised using atom probe tomography and high-resolution transmission electron microscopy. The partitioning of Mo, V and Al are strongly affected by their diffusivities and their mutual interaction. This leads to a deviation of the measured contents of alloying elements in the two phases from the predicted equilibrium values. The alloying elements at the broad faces and tips of α plates were found to exhibit different pile-up and segregation behaviours, which is thought to affect the lengthening and thickening kinetics of the α plates. As a result, the aspect ratio of α plates decreased rapidly with increasing ageing time. This study suggests that careful selection of alloying elements could be an effective way in controlling the growth anisotropy of α plates and thus α + β microstructures in near-β Ti alloys