Related papers: Ab-initio tensile tests applied to BCC refractory …
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
According to the classical theory of elasticity, a plate subjected to a bending moment always deflects with symmetric tensile and compressive strains in its two sides, without overall deformation perpendicular to the bending moment. Here,…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
Diffraction-based stress analysis of textured materials depends on understanding their elastic heterogeneity and its influence on microscopic strain distributions, which is generally done by using simplifying assumptions for crystallite…
Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens…
Understanding the strengthening and deformation mechanisms in refractory high-entropy alloys (HEAs), proposed as new high-temperature material, is required for improving their typically insufficient room-temperature ductility. Here,…
The increasing demand for materials capable of withstanding high temperatures and harsh environments necessitates the discovery of advanced alloys. This study introduces a computational routine to predict solid-state phase stability and…
The mechanical response, serviceability, and load bearing capacity of materials and structural components can be adversely affected due to external stimuli, which include exposure to a corrosive chemical species, high temperatures,…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
Damage-tolerance can be an elusive characteristic of structural materials requiring both high strength and ductility, properties that are often mutually exclusive. High-entropy alloys are of interest in this regard. Specifically, the…
We perform a first-principles computational tensile test on PuO$_{2}$ based on density-functional theory within local density approximation (LDA)+\emph{U} formalism to investigate its structural, mechanical, magnetic, and intrinsic bonding…
Single-phase, multi-elements (three or more) with high concentrations show exceptional tensile strength up to ~ 0.8-1.2 GPa. However, they possess a very low 0.2% yield strength (YS), i.e., they can be permanently deformed at very…
In the present study, an attempt has been made to understand the effect of different competing mechanisms controlling the overall degree of sensitization (DOS) of deformed austenitic stainless steel at the early stage of sensitization. The…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
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…
High entropy alloys gained significant scientific interest in recent years due to their enhanced mechanical properties including high yield strength combined with outstanding ductility. The strength of these materials originates from their…
Finding an accurate stress-strain relation, able to describe the mechanical behavior of metals during {forming} and machining processes, is an important challenge in several fields of mechanics, with significant repercussions in the…