Related papers: Ideal strength of random alloys from first-princip…
Using \emph{ab initio} alloy theory formulated within the exact muffin-tin orbitals theory in combination with the coherent potential approximation, we investigate the ideal tensile strength (ITS) in the $[001]$ direction of bcc…
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…
Within the same failure mode, iron has the lowest ideal tensile strength among the transition metals crystallizing in the body-centered cubic structure. Here, we demonstrate that this anomalously low strength of Fe originates partly from…
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…
The ideal strength is crucial for predicting material behavior under extreme conditions, which can provide insights into material limits, guide design and engineer for enhanced performance and durability. In this work, we present a method…
On the basis of the pseudopotential plane-wave(PP-PW) method and the local-density-functional theory(LDFT), this paper studies energetics, stress-strain relation, stability and ideal strength of $\beta $-SiC under various loading modes,…
We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an…
We present an extension of the relativistic electron transport theory for the standard (charge) conductivity tensor of random alloys within the tight-binding linear muffin-tin orbital method to the so-called spin-dependent conductivity…
Based on first-principles calculations, we study systematically the ideal tensile stress-strain relations of three monoatomic group-V monolayer two dimensional (2D) materials with buckled honeycomb lattices: blue phosphorene, arsenene, and…
Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…
The elastic moduli, elastic anisotropy coefficients, sound velocities and Poisson's ratio of hcp solid helium have been calculated using density functional theory in generalized gradient approximation (up to $30$ TPa), and pair+triple…
Tetragonal ferroelectric/ferroelectric BaTiO3/PbTiO3 superlattice under uniaxial tensile stress along the c axis is investigated from first principles. We show that the calculated ideal tensile strength is 6.85 GPa and that the superlattice…
We propose a general framework for determining optimal relationships for tensile strength of doubly convex tablets under diametrical compression. This approach is based on the observation that tensile strength is directly proportional to…
We perform detailed first principles calculations of the structural parameters at zero pressure and high pressure, the elastic properties, phonon dispersion relation, and ideal strengths of U$_2$Mo with $C11_b$ structure. In contrast to…
The author's new p-V-T Equation of State is tested against the available experiments of epsilon iron. The root-mean-square-deviations (RMSD) of the molar volume, pressure, and temperature are 0.021 cm3, 2.0 GPa and 144.9 K respectively.…
High entropy alloys are finding significant scientific interest due to their exotic microstructures and exceptional properties resulting thereof. These alloys have excellent corrosion resistance and may find broad range of applications from…
The maximum coercivity that can be achieved for a given hard magnetic alloy is estimated by computing the energy barrier for the nucleation of a reversed domain in an idealized microstructure without any structural defects and without any…
Ab initio calculations of the electronic energy loss of ions moving in aluminum crystal are presented, within linear-response theory, from a realistic description of the one-electron band-structure and a full treatment of the dynamical…
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc)…
The body centered cubic (BCC) high entropy alloys MoNbTaW and MoNbTaVW show exceptional strength retention up to 1900K. The mechanistic origin of the retained strength is unknown yet is crucial for finding the best alloys across the immense…