Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys

Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the Tc-transition-metal systems (14 out of 28) are reported to be phase separating or lack experimental data. Using high-throughput first-principles calculations, we present a comprehensive investigation of the binary alloys of technetium with the transition ...

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 analogo...

The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search space if models for materials stability and desired properties exist that are sufficiently inexpensive and accurate to efficiently guide experiments. Towards this effort, here we develop a method to rapidly assess the thermodynamic stability...

The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate binary potentials using already-existing single-element potentials that can be easily combined to form multi-component alloy potentials. For the Al-Ni, Cu-Au, and Cu-Al-Zr systems, we show that this method produces results comparable in accur...

The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is found that the optimized lattice parameters for all metals are in good agreement with the experimental data and other available ...

Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to advanced method development, high-throughput computations, and data analyses. In this paper, we present a test set for computational materials science and engineering (MSE), that aims to provide accurate and easily accessible crystal properties...

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accu...

Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex structures, including open and low-symmetry phases not expected from conventional free-electron based theories of metals. First-principles calculations have been able to reproduce many observed structures and transitions, but a unified, predictive ...

Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of three software packages (WIEN2k, VASP and MuST) that utilize three different methods (FL-APW, plane-wave pseudopotential and the KKR-Green's Function methods) by comparing the relative total energies obtained for a set of BCC and FCC binary ...

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based MLPs, called polynomial MLPs. The systematic development of accurate and computationally efficient polynomial MLPs for many elemental and binary alloy systems and their predictive powers for various properties are also demonstrated. Consequ...