# A computational high-throughput search for new ternary superalloys

In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical
properties better than some conventional nickel-based superalloys. As with
conventional superalloys, its high performance arises from the
precipitate-hardening effect of a coherent L1$_2$ phase, which is in two-phase
equilibrium with the fcc matrix. Inspired by this unexpected discovery of an
L1$_2$ ternary phase, we performed a first-principles search through 2224
ternary metallic systems for analogous precipitate-hardening phases of the form
$X_{3}$[$A_{0.5}, B_{0.5}$], where $X$ = Ni, Co, or Fe, and [$A,B$] = Li, Be,
Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn Ga, Sr, Y, Zr, Nb, Mo,
Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, or Tl.
We found 102 systems that have a smaller decomposition energy and a lower
formation enthalpy than the Co$_{3}$(Al, W) superalloy. They have a stable
two-phase equilibrium with the host matrix within the concentration range
$0

**Comments:**14 pages, 2 Tables, 10 figures

## Similar Publications

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and quenching of a crystalline silicon model through the Car-Parrinello molecular dynamics (CPMD), we generate several different $a$-Si samples, in which three-fold ($T_3$), five-fold ($T_5$), and anomalous four-fold ($T_{4a}$) defects are contained. Using the samples, we clarify how the disordered structure of $a$-Si affects the characters of its density of states (DOS). Read More

The aim of this paper is to present a linear viscoelastic model based on Prabhakar fractional operators. In particular, we propose a modification of the classical fractional Maxwell model, in which we replace the Caputo derivative with the Prabhakar one. Furthermore, we also discuss how to recover a formal equivalence between the new model and the known classical models of linear viscoelasticity by means of a suitable choice of the parameters in the Prabhakar derivative. Read More

We propose that the topological semimetal features can co-exist with ferromagnetic ground state in vanadium-phosphorous-oxide $\beta$-V$_2$OPO$_4$ compound from first-principles calculations. In this magnetic system with inversion symmetry, the direction of magnetization is able to manipulate the symmetric protected band structures from a node-line type to a Weyl one in the presence of spin-orbital-coupling. The node-line semimetal phase is protected by the mirror symmetry with the reflection-invariant plane perpendicular to magnetic order. Read More

This work explores the Zn vacancy in ZnO using hybrid density functional theory calculations. The Zn vacancy is predicted to be an exceedingly deep polaronic acceptor that can bind a localized hole on each of the four nearest-neighbor O ions. The hole localization is accompanied by a distinct outward relaxation of the O ions, which leads to lower symmetry and reduced formation energy. Read More

We report a theoretical investigation of extremely high field transport in an emerging widebandgap material $\beta-Ga_2O_3$ from first principles. The signature high-field effect explored here is impact ionization. Interaction between a ground-state electron and an excited electron is computed from the matrix elements of a screened Coulomb operator. Read More

Noise and decoherence due to spurious two-level systems (TLS) located at material interfaces is a long-standing issue in solid state quantum technologies. Efforts to mitigate the effects of TLS have been hampered by a lack of surface analysis tools sensitive enough to identify their chemical and physical nature. Here we measure the dielectric loss, frequency noise and electron spin resonance (ESR) spectrum in superconducting resonators and demonstrate that desorption of surface spins is accompanied by an almost tenfold reduction in the frequency noise. Read More

We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern develops with a periodicity that is substantially larger than the periodicity of a single layer graphene. The twisted graphene layer has electronic properties that are distinctly different from that of a single layer graphene due to the nonzero interlayer coupling. Read More

We present the direct measurements of magnetoexciton transport. Excitons give the opportunity to realize the high magnetic field regime for composite bosons with magnetic fields of a few Tesla. Long lifetimes of indirect excitons allow the study kinetics of magnetoexciton transport with time-resolved optical imaging of exciton photoluminescence. Read More

We theoretically study the oscillatory dynamics of a vortex core in a ferrimagnetic disk near its angular momentum compensation point, where the spin density vanishes but the magnetization is finite. Due to the finite magnetostatic energy, a ferrimagnetic disk of suitable geometry can support a vortex as a ground state similar to a ferromagnetic disk. In the vicinity of the angular momentum compensation point, the dynamics of the vortex resembles that of an antiferromagnetic vortex, which is described by the equations of motion analogous to Newton's second law for the motion of particles. Read More

Based on the first-principles calculations, we investigated the ferroelectric properties of two-dimensional (2D) Group-IV tellurides XTe (X=SM, Ge and Sn), with a focus on GeTe. 2D Group-IV tellurides energetically prefer a new orthorhombic phase with a highly puckered structure and an in-plane spontaneous polarization. The intrinsic Curie temperature Tc of monolayer GeTe is as high as 290 K and can be further enhanced to 524 K by applying a biaxial tensile strain of 3%. Read More