Related papers: Composition Effects on Ni/Al Reactive Multilayers:…
A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…
Molecular dynamics simulations show that coherent precipitates can significantly affect the properties of martensitic transformations in Ni$_{63}$Al$_{37}$ alloys. The precipitates, consisting of non-martensitic Ni$_{50}$Al$_{50}$, modify…
Cellular elastomeric metamaterials are interesting for various applications, e.g. soft robotics, as they may exhibit multiple microstructural pattern transformations, each with its characteristic mechanical behavior. Numerical literature…
Aluminum-Copper (Al-Cu) alloys are essential materials for weight reduction critical structures in the aerospace and automotive industries, yet achieving their maximum ultrahigh-strength potential remains limited by nanoscale defect control…
The service lives of nickel superalloys are often limited by environmental degradation. The present study compares oxidation, sulfidation and hot corrosion at 750C of three variants of a polycrystalline superalloy: a baseline alloy, a…
Al$_x$Ga$_{1-x}$N alloys are essential for high-performance optoelectronic and power devices, yet the role of composition on defect energetics remains underexplored, largely due to the limitations of first-principles methods in modeling…
Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…
Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
We study a cast Mg-4.65Al-2.82Ca alloy with a microstructure containing $\alpha$-Mg matrix reinforced with a C36 Laves phase skeleton. Such ternary alloys are targeted for elevated temperature applications in automotive engines since they…
The mechanical properties of Cu/Nb metallic nanolaminates with different layer thickness (7, 16, 34 and 63 nm) were studied by means of micropillar compression tests from room temperature to 400 C. Both strain-rate jump and constant strain…
In this paper, compressive loading effects on the plasticity of Al-Cu alloy varying the crystal orientation of Al and alloying element (Cu) percentage are investigated using molecular dynamics approach. The alloying percentage of Cu are…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
Embedding silicon nanoparticles in an intermetallic matrix is a promising strategy to produce remarkable bulk anode materials for lithium-ion (Li-ion) batteries with low potential, high electrochemical capacity and good cycling stability.…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part…
We report on the non-trivial nanoscale kinetics of the deposition of novel complex oxide heterostructures composed of a unit-cell thick correlated metal LaNiO3 and dielectric LaAlO3. The multilayers demonstrate exceptionally good…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…