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At least 199 records · Page 11
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DOE OSTI2024

Ni and Co Incorporation in Forsterite: A Density Functional Theory Study with Hubbard Correction

Ni and Co are critical elements for the world economy and modern technologies. Mafic and ultramafic deposits represent low-grade yet abundant alternatives to traditional Ni and Co ores. Here, in this work, density functional theory (DFT) with the Hubbard U correction (DFT+U) was used to simulate the incorporation of Ni and Co in forsterite (Mg 2 SiO 4 ), the Mg endmember of olivine, a common mineral in mafic and ultramafic rocks. Hubbard U terms for Ni and Co were parametrized using a series of oxide, hydroxide, carbonate, silicate, and sulfide minerals relevant to extraction and recovery of Ni and Co from mafic and ultramafic deposits. Electronic, energetic, magnetic, and structural properties were considered in the parametrization. For each of Ni and Co, an effective Hubbard correction (U eff ) value that optimized agreement with either experimental data or a hybrid exchange-correlation functional for all of the minerals considered is reported. DFT+U ab initio molecular dynamics (AIMD) simulations of Ni and Co incorporated into the M1 and M2 octahedral sites of forsterite were then performed. Ni and Co substitution in the M1 site was more energetically favorable than substitution in the M2 site, in agreement with published partition coefficients. AIMD trajectories were used to compute extended X-ray absorption fine structure (EXAFS) spectra of Ni in the M1 and M2 sites for direct fitting to a published experimental spectrum of Ni in a natural San Carlos olivine sample. The results of the fit indicated that ordering of Ni in the M1 site was not as strong at the low Ni concentrations relevant to mafic and ultramafic silicate minerals as that at the higher concentrations of the Ni-Mg olivine solid solutions studied to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring Cr and molten salt interfacial interactions for molten salt applications

Molten salts play an important role in various energy-related applications such as high-temperature heat transfer fluids and reaction media. However, the extreme molten salt environment causes the degradation of materials, raising safety and sustainability challenges. A fundamental understanding of material–molten salt interfacial evolution is needed. This work studies the transformation of metallic Cr in molten 50/50 mol% KCl–MgCl 2 via multi-modal in situ synchrotron X-ray nano-tomography, diffraction and spectroscopy combined with density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Notably, in addition to the dissolution of Cr in the molten salt to form porous structures, a δ-A15 Cr phase was found to gradually form as a result of the metal–salt interaction. This phase change of Cr is associated with a change in the coordination environment of Cr at the interface. DFT and AIMD simulations provide a basis for understanding the enhanced stability of δ-A15 Cr vs. bcc Cr, by revealing their competitive phase thermodynamics at elevated temperatures and probing the interfacial behavior of the molten salt at relevant facets. This study provides critical insights into the morphological and chemical evolution of metal–molten salt interfaces. Finally, the combination of multimodal synchrotron analysis and atomic simulation also offers an opportunity to explore a broader range of systems critical to energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye toward studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. We use this model to drive enhanced sampling simulations aimed at calculating a number of complex properties that are out of reach of DFT-driven simulations and then employ an appropriate reweighting procedure to compute the corresponding properties for the SCAN functional. This approach allows us to calculate the melting temperature of both ice polymorphs, the driving force for nucleation, the heat of fusion, the densities at the melting temperature, the relative stability of ices Ih and Ic, and other properties. We find a correct qualitative prediction of all properties of interest. In some cases, quantitative agreement with experiment is better than for state-of-the-art semiempirical potentials for water. Furthermore, our results also show that SCAN correctly predicts that ice Ih is more stable than ice Ic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Influence of Cation Size on the Local Atomic Structure and Electronic Properties of Ta Perovskite Oxynitrides

Partial anion substitution in transition metal oxides provides rich opportunities to control and tune physical and chemical properties, for example, combining the merits of oxides and nitrides. In addition, the possibility of resulting anion sublattice order provides a means to target polar and chiral structures based on a wide array of accessible structural archetypes by design. Here, in this work, we investigate the local structures of a family of perovskite tantalum oxynitrides—ATaO 2 N (A = Ba, Sr, and Ca)—using a combination of experimental and theoretical approaches including neutron total scattering, density functional theory (DFT), and ab initio molecular dynamics (AIMD) simulations. We present the first experimental study of chemical short-range order (CSRO) in CaTaO 2 N, confirming local cis N ordering of the anion sub-lattice. Our systematic exploration of a local structure across the A cation size series (from the larger Ba to the smaller Ca) reveals a perovskite motif increasingly distorted with respect to long-range average structures. DFT and AIMD simulations support the observed trends. Overall, structures with cis ordering of the nitrogen anions in each TaO 4 N 2 octahedron are favored over those with trans ordering. With diminishing A cation size, local cis ordering and Ta off-centering play decreasing roles in overall lattice stability, overshadowed by the stabilizing effects of octahedral tilting. The influence of these factors on local dipole formation and frustrated dipole ordering are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Revealing Intermetallic Active Sites of PtNi Nanocatalysts for Reverse Water Gas Shift Reaction

Bimetallic nanoparticles have gained great interest due to their potential applications in catalysis. By combining Lattice Boltzmann Modeling (LBM), Density Functional Theory (DFT) calculations, and kinetic Monte Carlo (KMC) simulation, here we rationalize the superior performance of supported Pt-Ni alloy nanostructures over Pt and Ni alone during the reverse Water Gas Shift (rWGS) reaction, which was observed previously. The LBM simulation including the diffusion and flow of the reacting gas molecules within the supporting nanoporous channels in SBA-15 indicates that the simple combination of contributions from Ni and Pt alone is not enough to result in the observed promotion in rWGS activity and selectivity of the Pt-Ni alloy. Instead, the synergy between Pt and Ni via a unique intermetallic motif is responsible according to the DFT and KMC simulation. In conclusion, compared to the monometallic counterparts, the intermetallic-introduced ensemble effect at the low-coordinated Pt-Ni hybrid site of Pt-Ni alloy nanocatalysts enables the enhanced activation of CO 2 and promoted removal of CO/H 2 O as gas phase product.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1–x NiO 2

Accurate benchmarks are particularly important for highly correlated oxides as mean-field approximations often fail to describe the subtle balance of charge transfer and magnetism in these materials with an accuracy comparable to experimental needs. Here we present accurate diffusion Monte Carlo (DMC) results of the electronic charge and spin densities for the tunable highly correlated oxide Li 1–x NiO 2 for x = 0, 1/2, and 1. To enable quantitative comparisons, we introduce a robust density-partitioning scheme, extending Voronoi analysis to assign atomic charges from spatially noisy DMC densities. We then benchmark common approximations used in density functional theory (DFT). Comparison against DMC shows that r 2 SCAN delivers the most balanced performance across charge, spin, and radial density descriptors, nearly reproducing DMC results for LiNiO 2 and apical Ni sites in Li 0.5 NiO 2 . Hybrid functionals (PBE0, SCAN0) perform unexpectedly poorly, and PBE + U + V yields inconsistent trends between charge and spin densities. Therefore, the r 2 SCAN functional minimizes errors relative to DMC while capturing the variable valence of the Ni ion and also retaining the computational efficiency of DFT for large-scale simulations of the tunable structural and electronic phases of Li1−xNiO2. Our study highlights the importance of accurate benchmarking of the fundamental quantities involved in DFT to select appropriate DFT approximations in order to advance the predictive modeling of charge-transfer-driven phenomena in correlated electron systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Modeling separation of lanthanides via heterogeneous ligand binding

Individual lanthanide elements have physical/electronic/magnetic properties that make each useful for specific applications. Several of the lanthanides cations (Ln 3+ ) naturally occur together in the same ores. They are notoriously difficult to separate from each other due to their chemical similarity. Predicting the Ln 3+ differential binding energies (ΔΔE) or free energies (ΔΔG) at different binding sites, which are key figures of merit for separation applications, will help design of materials with lanthanide selectivity. We apply ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) to calculate ΔΔG for Ln 3+ coordinated to ligands in water and embedded in metal–organic frameworks (MOFs), and ΔΔE for Ln 3+ bonded to functionalized silica surfaces, thus circumventing the need for the computational costly absolute binding (free) energies ΔG and ΔE. Perturbative AIMD simulations of water-inundated simulation cells are applied to examine the selectivity of ligands towards adjacent Ln 3+ in the periodic table. Static DFT calculations with a full Ln 3+ first coordination shell, while less rigorous, show that all ligands examined with net negative charges are more selective towards the heavier lanthanides than a charge-neutral coordination shell made up of water molecules. Amine groups are predicted to be poor ligands for lanthanide-binding. Finally, we also address cooperative ion binding, i.e., using different ligands in concert to enhance lanthanide selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics

In Born–Oppenheimer molecular dynamics (BOMD) simulations based on the density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative self-consistent field optimization procedure, which, in practice, never is fully converged. The calculated energies and forces are, therefore, only approximate, which may lead to an unphysical energy drift and instabilities. Here, we discuss an alternative shadow BOMD approach that is based on backward error analysis. Instead of calculating approximate solutions for an underlying exact regular Born–Oppenheimer potential, we do the opposite. Instead, we calculate the exact electron density, energies, and forces, but for an underlying approximate shadow Born–Oppenheimer potential energy surface. In this way, the calculated forces are conservative with respect to the approximate shadow potential and generate accurate molecular trajectories with long-term energy stabilities. We show how such shadow Born–Oppenheimer potentials can be constructed at different levels of accuracy as a function of the integration time step, δt, from the constrained minimization of a sequence of systematically improvable, but approximate, shadow energy density functionals. For each energy functional, there is a corresponding ground state Born–Oppenheimer potential. These pairs of shadow energy functionals and potentials are higher-level generalizations of the original “zeroth-level” shadow energy functionals and potentials used in extended Lagrangian BOMD. The proposed shadow energy functionals and potentials are useful only within this extended dynamical framework, where also the electronic degrees of freedom are propagated as dynamical field variables together with the atomic positions and velocities. The theory is quite general and can be applied to MD simulations using approximate DFT, Hartree–Fock, or semi-empirical methods, as well as to coarse-grained flexible charge models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamical structure factors of warm dense matter from time-dependent orbital-free and mixed-stochastic-deterministic density functional theory

Abstract We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using time-dependent orbital-free density functional theory (TD-OF-DFT) and mixed-stochastic-deterministic (mixed) Kohn Sham TD-DFT (KS TD-DFT). WDM is an intermediate phase of matter found in planetary cores and laser-driven experiments, where the accurate calculation of the DSF is critical for interpreting x-ray Thomson scattering measurements. Traditional TD-DFT methods, while highly accurate, are computationally expensive, motivating the exploration of TD-OF-DFT and mixed TD-KS-DFT as more efficient alternatives. We applied these methods to experimentally measured WDM systems, including solid-density aluminum and beryllium, compressed beryllium, and carbon–hydrogen mixtures. Our results show that TD-OF-DFT requires a dynamical kinetic energy potential in order to qualitatively capture the plasmon response. Additionally, it struggles with capturing bound electron contributions. In contrast, mixed TD-KS-DFT offers greater accuracy in distinguishing bound and free electron effects, aligning well with experimental data, though at a higher computational cost. This study highlights the trade-offs between computational efficiency and accuracy, demonstrating that TD-OF-DFT remains a valuable tool for rapid scans of parameter space, while mixed TD-KS-DFT should be preferred for high-fidelity simulations. Our findings provide insight into the future development of DFT methods for WDM and suggest potential improvements for TD-OF-DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resolving Lonsdaleite's decade-long controversy: Atomistic insights into a metastable diamond polymorph

Lonsdaleite, a theoretically proposed hexagonal diamond polymorph, has remained at the center of a five-decade scientific controversy since its 1967 identification. While some studies claim it exhibits superior hardness through compression-induced structural changes, others contend it is merely a stacking-faulted cubic diamond. Meteoritic samples and synthetic preparations have yielded conflicting evidence, with even advanced characterisation techniques like XRD and TEM failing to provide definitive proof. In this work, we employ first-principles density functional theory (DFT) and molecular dynamics (MD) simulations to generate unambiguous theoretical fingerprints through XRD, Raman, and SAED patterns that distinguish true Lonsdaleite from cubic diamond and its defective variants. Our atomistic approach quantifies the thermodynamic metastability of Lonsdaleite under realistic pressure-temperature conditions, reveals distinct spectral signatures through simulated Raman and resolves the structural ambiguity through generalised stacking fault energy analysis. By establishing clear criteria for definitive identification, this study provides long-awaited clarity to the Lonsdaleite debate while offering a robust computational framework for characterising metastable carbon phases in meteoritic, synthetic and industrial materials.

DFT↗
DOE OSTI2025

Low Frequency Vibrational Modes of Two-Dimensional Lead-Free Metal Halide Double Perovskites

2D layered double perovskites of (S-MPA) 4 AgBiI 8 (MPA-AgBiI 8 ) and (S-MPA) 4 CuBiI 8 (MPA-CuBiI 8 ) (S-MPA, S-β-methylphenethylammonium) were synthesized with a hydrothermal method. The crystal structure of MPA-AgBiI 8 was determined using single-crystal X-ray diffraction (scXRD). Powder XRD (pXRD) data suggest that the crystal structure of MPA-CuBiI 8 is more complex than that of MPA-AgBiI 8 . UV-Vis electronic absorption spectra of these perovskites reveal a bandgap of 2.03 eV for both. Short exciton lifetime from time-resolved photoluminescence (TRPL) results and low PL intensity of the Cu-based perovskite suggest a high density of trap states within the bandgap. Low frequency Raman spectra of both materials show distinct peaks and a slightly higher frequency for the Cu-based perovskite than the Ag-based perovskite. Density functional theory (DFT) calculations were conducted to simulate the low frequency Raman spectra and help explain the different phonon modes, which are collective vibrations of metal halide bond bending and stretching within the Ag- and Cu-centered octahedra coupled with MPA libration and twisting within the inorganic layer. The DFT theory also quantified octahedral distortions in the two perovskites. Furthermore, this combined experimental and computational study provides new insights into the low frequency vibrations of 2D perovskites.

Halogens↗
DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Kinetic Monte Carlo (kMC) simulations along with density functional theory (DFT) calculations were used to investigate the aggregation of size-selected Nb 3 O y (y = 5, 6, 7) clusters deposited onto the Au(111) surface. Recent STM experiments showed that the cluster binding sites and sizes of the cluster assemblies on the Nb 3 O y /Au(111) surfaces strongly depend on the stoichiometry of the clusters, i.e., the oxygen-to-niobium ratio. To better understand the origins of these differences, kMC simulations of the nucleation and growth of cluster assemblies were performed using energy barriers for diffusion and intercluster interactions estimated from DFT calculations of cluster binding and dimerization energies, respectively. Comparisons of the kMC simulations with STM images of the as-deposited Nb 3 O y /Au(111) surfaces at RT and after high temperature annealing were used to further optimize the energetics and gauge the importance of nearest neighbor interactions. The kMC simulations demonstrate that the assembly of Nb 3 O y clusters on Au(111) are largely controlled by the magnitude of the barriers for diffusion and interparticle-bond formation, while changes at higher temperatures are sensitive to the binding energies between nearest neighbors. Simulations for the Nb 3 O 5 and Nb 3 O 6 clusters, which exhibit smaller cluster assembly sizes in STM, required larger diffusion barriers as well as different barriers for interparticle binding, which reflected differences in DFT calculated dimerization energies. Furthermore, the results demonstrate the effectiveness of combined DFT and kMC calculations for understanding how the stoichiometry affects the aggregation of small oxide clusters on a metal surface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗