相关论文: Exploring Solute Behavior and Texture Selection in…
Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950 {\deg}C. Annealing drove Zr segregation to the grain boundaries, which led to the…
We apply a combinatorial approach to study the influence of Mg concentration on the precipitation kinetics in an Al-Cu-Li alloy using a diffusion couple made by linear friction welding. The precipitation kinetics is monitored in the…
Magnesium (Mg) and its alloys offer great potential for reducing vehicular mass and energy consumption due to their inherently low densities. Historically, widespread applicability has been limited by low strength properties compared to…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
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…
Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and…
Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
The exploration of two-dimensional (2D) antiferromagnetic (AFM) materials has shown great promise and interest in tuning the magnetic and electronic properties as well as studying magneto-optical effects. The current work investigates the…
Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of…
Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…
Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni…
Magnesium sulfate (${ \rm MgSO_4 }$) is used as an additive to reduce capacity fading in rechargeable zinc-ion batteries. This study investigates the ion pairing and solvation structure of ${ \rm Zn^{2+}-SO_4^{2-} }$ and ${ \rm…
Hybrid Monte Carlo and molecular dynamics simulations were used to investigate the interaction of light interstitials in multi-element Ni-based alloys. We show that light interstitials such as boron and oxygen fundamentally alter…
The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that…
We present an extensive first-principles database of solute-vacancy, homoatomic, heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying elements in aluminum. We particularly focus on the systems with…
The Ga vacancy mediated microstructure evolution of (Ga,Mn)As during growth and post-growth annealing is studied using a multi-scale approach. The migration barriers for the Ga vacancies and substitutional Mn together with their…