Related papers: Composition Effects on Ni/Al Reactive Multilayers:…
The microstructural stability and mechanical properties of superalloys at high temperatures are significantly influenced by the composition and nature of the solutes they contain. Most of the alloys with high solvus temperature have higher…
The effect of composition on microstructure both at the length scale of the secondary dendrite arm spacing and nano-sized dispersoids during homogenization of Al-Zn-Cu-Mg-Zr alloys has been studied. A comprehensive model that can predict…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
In this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
An increase of static friction during stationary contacts of two solids due to interfacial chemical bonding has been reported in multiple experiments. However, the physics underlying such frictional aging is still not fully understood…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
A new class of crack-resistant nickel-based superalloy containing high $\gamma^\prime$ fraction is studied for the laser-powder bed fusion (L-PBF) process. The effects of the (Nb+Ta)/Al ratio is emphasised, a strategy that is shown to…
Polycarbonate (PC) and protective (Ti,Al)N coatings exhibit extremely different material properties, specifically crystal structure, thermal stability, elastic and plastic behavior as well as thermal expansion coefficients. These…
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
Co-base superalloys are considered as promising high temperature materials besides the well-established Ni-base superalloys. However, Ni appears to be an indispensable alloying element also in Co-base superalloys. To address the influence…
For multi-stage, displacive structural transitions we present a general framework that accounts for various intermediate modulated phases, elastic constant, phonon and related thermodynamic anomalies. Based on the presence or absence of…
This work presents a theoretical study of the electronic structure and transport properties of Ni-Au alloys, recently identified as excellent thermoelectric metals with a power factor significantly exceeding that of conventional…
Polymers are increasingly used in the transport sector due to their many advantages; lightness, corrosion resistance, ease to process... However, most of them have limited mechanical properties. To improve these latter, one of the solutions…
High strength 7xxx Al-alloys are currently commonly used in aerospace and are expected to be increasingly employed in the automotive sector for weight reduction purposes. These alloys can however be sensitive to stress-corrosion cracking…
A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy. Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron…
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a…
Zr-Cu-Al alloys belong to a commercially important family of CuZr-based alloys that form bulk metallic glasses on microalloying of Al. However, the identification of compositions with good glass-forming ability and desirable properties from…