Related papers: Temperature-dependent elastic properties of binary…
In order to gain insight into the effect of elevated temperature on mechanical performance of ZrC and HfC, the temperature-dependent elastic constants of these two carbides have been systematically studied using two different methods…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The martensitic start temperature ($M_{\text{s}}$) is a technologically fundamental characteristic of high-temperature shape memory alloys. We have recently shown [Phys. Rev. B 94, 224104 (2016)] that the two key features in describing the…
Refractory metals exhibit high strength at high temperature, but often lack ductility. Multiprinciple element alloys such as high entropy alloys offer the potential to improve ductility while maintaining strength, but we don't know…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…
We report a comprehensive study on the elastic properties of a hexanary high-entropy alloy superconductor (ScZrNbTa)$_{0.685}$[RhPd]$_{0.315}$ at room and cryogenic temperatures, by Resonant Ultrasound Spectroscopy experiments. The derived…
Ab initio-calculated ideal strength and toughness describe the upper limits for mechanical properties attainable in real systems and can, therefore, be used in selection criteria for materials design. We employ density-functional ab initio…
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal fluctuations, finite--temperature methods often suffer from…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
we present the temperature-dependent elastic constants of two ductile rare-earth intermetallic compounds YAg and YCu with CsCl-type B2 structure by using a first-principles approach. The elastic moduli as a function of temperature are…
Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a…
Transition metal carbides and nitrides (TMCNs), such as niobium carbide (NbC) and niobium nitride (NbN), are of great technological interest due to their exceptional hardness, high melting points, and thermal stability. While previous…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band…