Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Solid solution alloys”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multiscale Concurrent Atomistic-Continuum (CAC) modeling of multicomponent alloys

We report strengthening in complex multicomponent systems such as solid solution alloys is controlled primarily by the dynamic interactions between dislocation lines and heterogeneously distributed solute species. Modeling of extended defect length scales in such multicomponent systems becomes prohibitively expensive, motivating the development of reduced order approaches. This work explores the application of the Concurrent Atomistic-Continuum (CAC) method to model dislocation mobility in random alloys at extended length scales. By employing recently developed average-atom interatomic potentials, the average “bulk” material response in coarse-grained regions interacts with true random solute species in the atomistic-scale domain. We demonstrate that spurious stresses in domain resolution transition regions are eliminated entirely due to the CAC formulation. Simultaneously, the key details of local stress fluctuation due to randomness in the dislocation core region are captured, and fluctuating stress smoothly decays to the long-range dislocation stress field response. Dislocation mobility calculations, for line lengths over 400 nm, are computed as a function of alloy composition in the model FeNiCr system and compared to full molecular dynamics (MD). The results capture the composition-dependent trends, while reducing degrees of freedom by nearly 40%. This approach can be readily extended to any system described by an EAM potential and facilitates the study of large-scale defect dynamics in complex solute environments to support computational alloy design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗
DOE OSTI2021

A preliminary investigation into the electrodeposition and synthesis of radiopure Copper–Chromium alloys for rare-event physics detector systems

Current investigations into neutrinoless double beta decay and the direct detection of dark matter require increasingly sensitive detector systems that demand ultra-low background materials. These requirements have previously been attained using ultra-radiopure electroformed (EF) copper. However, pure copper possesses high ductility and relatively low strength, which necessitates the need for large amounts of material and extra care during fabrication to help minimize galling and mechanical failure. Furthermore, we investigate an alloying alternative to pure EF copper by examining low wt% copper chrome (Cu–Cr) solid solution alloys, with inquiries into alloy hardness, strength, and radiopurity. Alloyed Cu–Cr layered samples are shown to exhibit significantly increased hardness compared to EF copper, for example showing a 50% increase in exhibited hardness using less than 1% Cr by weight, with limited negative impact to the material’s radiopurity.

Background↗
DOE OSTI2023

Accurate prediction of short-range order and its effect on thermodynamic, structural, and electronic properties of disordered alloys: exemplified in archetypical Cu 3 Au

Electronic-structure methods based on density-functional theory (DFT) were used to quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic (fcc) Cu3Au alloy. We showed that SRO can be tuned to alter bonding and lattice dynamics (i.e., phonons) and detail how these properties are changed with SRO. Thermodynamically favorable SRO significantly improved the phase stability of fcc Cu3Au from -0.0343 eV-atom -1 to –0.0682 eV-atom -1 . We used our DFT-based linear-response theory to predict SRO and its electronic origin, and accurately estimate the observed transition temperature, ordering instability (L1 2 ), and Warren-Cowley SRO parameters, in agreement with experiments. The accurate prediction of real-space SRO gives an edge over computationally and resource intensive approaches such as monte-carlo methods or experiments, which will enable large scale molecular dynamic simulations by providing supercells with optimized SRO. Here we also analyzed phonon dispersion and estimated the vibrational entropy change (from 9kB at 300 K to 6kB at 100 K) in fcc Cu3Au. We established from SRO analysis that exclusion of chemical interactions may lead to a skewed view of true properties in chemically complex alloys. The first-principles methods described in this work are generally applicable to any arbitrary solid-solution alloys, including multi-principal-element alloys, therefore, holds promise for designing technologically useful materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fabrication and Testing of Solid-Solution Strengthened Corrosion Resistant Alloys For Service in Molten Fluoride Environments

The demand for higher system thermal efficiencies requires the operation of power generation cycles and heat conversion systems at progressively higher temperatures. As the system operating temperature increases, existing materials may not provide adequate mechanical properties or environmental compatibility or both. There is an increasing commercial interest in the development and deployment of liquid-fueled Molten Salt Reactors (MSRs). Hastelloy®N, the highest performing candidate MSR structural alloy, is not capable of operations at temperatures above 700°C, thus limiting the performance of these systems. Using an Integrated Computational Materials Engineering (ICME)-approach and small laboratory scale heats, ORNL developed a class of patented alloys covered by U.S. Patent 9, 435, 011 B2, “Creep-resistant, Cobalt-free alloys for high temperature, liquid-salt heat exchanger systems,” similar to Hastelloy®N in that they are primarily solid solution strengthened. In contrast to precipitation strengthened alloys, the microstructure of solid solution alloys and hence the high temperature mechanical properties are stable for extended periods of time allowing long reactor operating life. The new alloys have shown to possess good resistance to liquid fluorides at temperatures up to 850°C and have significantly improved creep properties when compared to Hastelloy®N. The purpose of the CRADA project was for ORNL to collaborate with Haynes International- a materials producer, MetalTek International- a foundry, and Kairos Power – an advanced reactor developer – to scale-up selected alloys, evaluate their properties, and identify one solid solution strengthened alloy that can meet the property requirements for the reactor being developed by Kairos Power and other similar liquid fluoride-salt cooled reactors. As part of the project, eight alloys were down-selected and fabricated in larger industrial scale heats by Haynes International. Resistance to molten salt was evaluated in flowing FLiNaK and FLiBe by Kairos Power using their Rotating Cage Loop (RCL) system. Accounting for iron deposition during these tests, the new alloys displayed very low net mass change showing excellent corrosion performance in molten salt. Creep properties evaluated at ORNL were found to be better than that of Hastelloy®N and 316 stainless steel. Long-term stabilities of the alloys evaluated by Haynes International showed that these alloys have excellent thermal stability in the temperature range 704.4-815.6°C, with the change in strength and ductility being less than 10-15% after a 4000-hour exposure at 815.6°C. Autogenously Gas Tungsten Arc Welding (GTAW) welded samples showed less than 10% change in yield strength / ultimate tensile strength / total elongation compared to the basemetal, indicating that the alloys have excellent weldability. Three parts were successfully investment-cast using one alloy with very little voiding showing feasibility of fabricating parts using the casting process. This project enabled extensive interaction between the material producer Haynes International, casting supplier MetalTek, and reactor developer Kairos Power. This facilitated testing of materials and components produced using the newly developed alloys by the end-user. This allowed the generation of critical dataset required for down-selection of a few promising alloys for further development. This data is also currently being shared with other reactor designers for them to evaluate the suitability of this alloy for their reactor design. The availability of this alloy will ultimately enable the design and development and deployment of MSRs with increased temperature of operation and thus, improved efficiencies.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Fabrication and Testing of Solid-Solution Strengthened Corrosion Resistant Alloys For Service in Molten Fluoride Environments

The demand for higher system thermal efficiencies requires the operation of power generation cycles and heat conversion systems at progressively higher temperatures. As the system operating temperature increases, existing materials may not provide adequate mechanical properties or environmental compatibility or both. There is an increasing commercial interest in the development and deployment of liquid-fueled Molten Salt Reactors (MSRs). Hastelloy®N, the highest performing candidate MSR structural alloy, is not capable of operations at temperatures above 700°C, thus limiting the performance of these systems. Using an Integrated Computational Materials Engineering (ICME)-approach and small laboratory scale heats, ORNL developed a class of patented alloys covered by U.S. Patent 9,435,011 B2, “Creep-resistant, Cobalt-free alloys for high temperature, liquid-salt heat exchanger systems,” similar to Hastelloy®N in that they are primarily solid solution strengthened. In contrast to precipitation strengthened alloys, the microstructure of solid solution alloys and hence the high temperature mechanical properties are stable for extended periods of time allowing long reactor operating life. The new alloys have shown to possess good resistance to liquid fluorides at temperatures up to 850°C and have significantly improved creep properties when compared to Hastelloy®N. The purpose of the CRADA project was for ORNL to collaborate with Haynes International- a materials producer, MetalTek International- a foundry, and Kairos Power – an advanced reactor developer – to scale-up selected alloys, evaluate their properties, and identify one solid solution strengthened alloy that can meet the property requirements for the reactor being developed by Kairos Power and other similar liquid fluoride-salt cooled reactors. As part of the project, eight alloys were down-selected and fabricated in larger industrial scale heats by Haynes International. Resistance to molten salt was evaluated in flowing FLiNaK and FLiBe by Kairos Power using their Rotating Cage Loop (RCL) system. Accounting for iron deposition during these tests, the new alloys displayed very low net mass change showing excellent corrosion performance in molten salt. Creep properties evaluated at ORNL were found to be better than that of Hastelloy®N and 316 stainless steel. Long-term stabilities of the alloys evaluated by Haynes International showed that these alloys have excellent thermal stability in the temperature range 704.4-815.6°C, with the change in strength and ductility being less than 10-15% after a 4000-hour exposure at 815.6°C. Autogenously Gas Tungsten Arc Welding (GTAW) welded samples showed less than 10% change in yield strength / ultimate tensile strength / total elongation compared to the basemetal, indicating that the alloys have excellent weldability. Three parts were successfully investment-cast using one alloy with very little voiding showing feasibility of fabricating parts using the casting process. This project enabled extensive interaction between the material producer Haynes International, casting supplier MetalTek, and reactor developer Kairos Power. This facilitated testing of materials and components produced using the newly developed alloys by the end-user. This allowed the generation of critical dataset required for down-selection of a few promising alloys for further development. This data is also currently being shared with other reactor designers for them to evaluate the suitability of this alloy for their reactor design. The availability of this alloy will ultimately enable the design and development and deployment of MSRs with increased temperature of operation and thus, improved efficiencies.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Thermogravimetric study of reduction of oxides present in oxidized nickel-base alloy powders

Carbon, hydrogen, and hydrogen plus carbon reduction of three oxidized nickel-base alloy powders (a solid solution strengthened alloy both with and without the gamma prime formers aluminum and titanium and the solid solution strengthened alloy NiCrAlY) were evaluated by thermogravimetry. Hydrogen and hydrogen plus carbon were completely effective in reducing an alloy containing chromium, columbium, tantalum, molybdenum, and tungsten. However, with aluminum and titanium present the reduction was limited to a weight loss of about 81 percent. Carbon alone was not effective in reducing any of the alloys, and none of the reducing conditions were effective for use with NiCrAlY.

Herbell, T. P.↗
DOE OSTI2021

On the origin of internal obstacles to dislocation glide in single-phase NiFe random alloys

Over the past decade, a new class of unconventional alloys, where several constitutive elements are presented in close to equal concentrations, is considered as promising structural materials in many applications. Properties and behavior of many concentrated solid solution alloys (CSSAs) under different conditions, including mechanical loading, differs from that of conventional alloys and has been the subject of intensive studies by different techniques. A key feature of these materials is that there is no clear distinction between solute and solvent species of atoms, which is the conventional approach to considering dislocation motion in alloys. To understand this regime, we have recently reported on the glide of a screw dislocation glide in a simple equiatomic NiFe alloy and reported the two-mode character. At low applied stress, the dislocation motion is similar to a glide through a field of obstacles. In this work, we report the results of a detailed study on the nature of these internal obstacles. We demonstrate that these are not conventional localized “obstacles” but is the result of significantly different energies of instantaneous dislocation configurations over the alloy bulk. The strong pinning positions are associated with composition changes in the partial dislocation cores, while observing no significant composition changes along the stacking faults. Local energies can vary significantly, as demonstrated using simulations of short-periodicity dislocation lines. Therefore, the critical stress to move a dislocation under such conditions is not a constant Peierls stress but represents a wide spectrum of barriers between different non-straight valleys that the dislocation line accommodates in the bulk at particular stress/strain conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoprecipitates to Enhance Radiation Tolerance in High-Entropy Alloys

The growth of advanced energy technologies for power generation is enabled by the design, development, and integration of structural materials that can withstand extreme environments, such as high temperatures, radiation damage, and corrosion. High-entropy alloys (HEAs) are a class of structural materials in which suitable chemical elements in four or more numbers are mixed to typically produce single-phase concentrated solid solution alloys (CSAs). Many of these alloys exhibit good radiation tolerance like limited void swelling and hardening up to relatively medium radiation doses (tens of displacements per atom (dpa)); however, at higher radiation damage levels (>50 dpa), some HEAs suffer from considerable void swelling limiting their near-term acceptance for advanced nuclear reactor concepts. In this study, we developed a HEA containing a high density of Cu-rich nanoprecipitates distributed in the HEA matrix. The Cu-added HEA, NiCoFeCrCu 0.12 , shows excellent void swelling resistance and negligible radiation-induced hardening upon irradiation up to high radiation doses (i.e., higher than 100 dpa). The void swelling resistance of the alloy is measured to be significantly better than NiCoFeCr CSA and austenitic stainless steels. Density functional theory simulations predict lower vacancy and interstitial formation energies at the coherent interfaces between Cu-rich nanoprecipitates and the HEA matrix. The alloy maintained a high sink strength achieved via nanoprecipitates and the coherent interface with the matrix at a high radiation dose (~50 dpa). From our experiments and simulations, the effective recombination of radiation-produced vacancies and interstitials at the coherent interfaces of the nanoprecipitates is suggested to be the critical mechanism responsible for the radiation tolerance of the alloy. Furthermore, the materials design strategy based on incorporating a high density of interfaces can be applied to high-entropy alloy systems to improve their radiation tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Designing Nuclear Fuels with a Multi-Principal Element Alloying Approach

Previous research has shown that multi-principal element alloys (MPEAs) using chromium, molybdenum, niobium, tantalum, titanium, vanadium, and zirconium can form stable body-centered-cubic (BCC) structures across a large temperature region (25°C to 1000°C). This is the same crystal structure as γ-uranium (U), which has shown desirable thermal and irradiation behavior in previous alloy fuel research. It is hypothesized then that the MPEA alloying approach can be used to produce a stable BCC uranium-bearing alloy and to retain its stability throughout anticipated operating regimes of power-producing reactors. Candidate elements were assessed using Monte Carlo N-Particle (MCNP) analysis to determine uranium densities necessary to make the alloy an economically viable fuel compared to conventional fuel forms. Following neutronic considerations, materials property databases and empirical predictors were used to determine the compositions with a high potential to form a BCC solid solution alloy. The final four alloys were MoNbTaU 2 , MoNbTiU 2 , NbTaTiU 2 , and NbTaVU 2 , which were cast using arc melting of raw elemental foils and chunks. Characterization of the fabricated alloys included scanning electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, and transmission electron microscopy. The results showed a two-phase system with a U-rich matrix phase surrounding the refractory precipitates. The U phase was found to contain varying concentrations of the alloying elements and was a BCC γ-U phase. These results warrant further research to identify ideal compositions for use as an advanced alloy fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1957

Influence of Alloying upon Grain-Boundary Creep

Grain-boundary displacement, occurring in bicrystals during creep at elevated temperature (350 degrees c), has been measured as a function of the copper content (0.1 to 3 percent) in a series of aluminum-rich aluminum-copper solid-solution alloys. The minimums in stress and temperature, below which grain-boundary motion does not occur, increase regularly with the copper content as would be expected if recovery is necessary for movement. Otherwise, the effects, if any, of the copper solute upon grain-boundary displacement and its rate are too small for identification by the experimental technique employed. It was shown, additionally, that grain-boundary displacement appears regular and proceeds at a constant rate if observed parallel to the stress axis, whereas the motion is seen to occur in a sequence of surges and the rate to diminish with time if the observations are made perpendicular to the stress axis.

Rhines, F N↗
DOE OSTI2023

Effect of local chemical order on the irradiation-induced defect evolution in CrCoNi medium-entropy alloy

High- (and medium-) entropy alloys have emerged as potentially suitable structural materials for nuclear applications, particularly as they appear to show promising irradiation resistance. Recent studies have provided evidence of the presence of local chemical order (LCO) as a salient feature of these complex concentrated solid-solution alloys. However, the influence of such LCO on their irradiation response has remained uncertain thus far. Here, in this work, we combine ion irradiation experiments with large-scale atomistic simulations to reveal that the presence of chemical short-range order, developed as an early stage of LCO, slows down the formation and evolution of point defects in the equiatomic medium-entropy alloy CrCoNi during irradiation. In particular, the irradiation-induced vacancies and interstitials exhibit a smaller difference in their mobility, arising from a stronger effect of LCO in localizing interstitial diffusion. This effect promotes their recombination as the LCO serves to tune the migration energy barriers of these point defects, thereby delaying the initiation of damage. These findings imply that local chemical ordering may provide a variable in the design space to enhance the resistance of multi-principal element alloys to irradiation damage.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Crystal Growth of II-VI Semiconducting Alloys by Directional Solidification

This research study is investigating the effects of a microgravity environment during the crystal growth of selected II-VI semiconducting alloys on their compositional, metallurgical, electrical and optical properties. The on-going work includes both Bridgman-Stockbarger and solvent growth methods, as well as growth in a magnetic field. The materials investigated are II-VI, Hg(1-x)Zn(x)Te, and Hg(1-x)Zn(x)Se, where x is between 0 and 1 inclusive, with particular emphasis on x-values appropriate for infrared detection and imaging in the 5 to 30 micron wavelength region. Wide separation between the liquidus and solidus of the phase diagrams with consequent segregation during solidification and problems associated with the high volatility of one of the components (Hg), make the preparation of homogeneous, high-quality, bulk crystals of the alloys an extremely difficult nearly an impossible task in a gravitational environment. The three-fold objectives of the on-going investigation are as follows: (1) To determine the relative contributions of gravitationally-driven fluid flows to the compositional redistribution observed during the unidirectional crystal growth of selected semiconducting solid solution alloys having large separation between the liquidus and solidus of the constitutional phase diagram; (2) To ascertain the potential role of irregular fluid flows and hydrostatic pressure effects in generation of extended crystal defects and second-phase inclusions in the crystals; and, (3) To obtain a limited amount of "high quality" materials needed for bulk crystal property characterizations and for the fabrication of various device structures needed to establish ultimate material performance limits. The flight portion of the study was to be accomplished by performing growth experiments using the Crystal Growth Furnace (CGF) manifested to fly on various Spacelab missions.

Lehoczky, Sandor L.↗
DOE OSTI2021

High radiation tolerance of an ultrastrong nanostructured NiCoCr alloy with stable dispersed nanooxides and fine grain structure

The present paper reports the irradiation behavior of nanostructured NiCoCr medium entropy alloy enhanced by Y-Hf-O nanooxides and fine grains produced by powder metallurgy. Ion beam irradiation to a peak dose of 130 dpa at 580°C produced neither detectable void swelling nor irradiation-induced hardening, in contrast to significant void swelling and property degradation of single phase NiCoCr concentrated solid-solution alloy under the similar irradiation condition. The dispersed nanooxides and high density of grain boundaries act as defect sinks that effectively annihilate irradiation-induced interstitials and vacancies. Furthermore, high-density nanooxides maintain their crystalline structures and stabilize the grain boundaries during irradiation.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Role of back stress in the creep behavior of particle strengthened alloys

Recent developments in the interpolation of high-temperature steady-state creep results have introduced the concept that the stress dependence of the creep rate should be in terms of the effective stress referred to as the applied stress minus a back stress. This paper reports on back stresses taken from data on a gamma-prime-strengthened wrought nickel-base superalloy, an oxide dispersion-strengthened ODS nickel-base solid solution alloy, and an ODS nickel-base superalloy. The effect of air versus vacuum environments and the effect of dynamic changes in the strengthening microstructures on the magnitude of the back stress are assessed. The role of modulus normalization and the back stress correction in determining the true creep activation energy are examined. It is shown that the high values of the apparent stress exponent 'n' of the steady-state creep equation can be easily explained through a relationship between n, the true stress exponent of steady-state creep, and the stress which when subtracted from the applied stress results in the effective driving stress acting on the mobile dislocations during creep.

Purushothaman, S.↗
NASA NTRS1978

Creep of oxide dispersion strengthened materials (with special reference to TD nichrome)

It was shown that the creep behavior of oxide dispersion strengthened (ODS) alloys is controlled principally by the creep properties of the matrix of the alloy devoid of particles. Thus, diffusion controlled slip process determine the rate controlling step in such materials. The role of the particles is to stabilize a fine substructure which is invariant with the creep stress over a wide range of stress. This characteristic leads to negligible strain hardening during creep and suggests that creep relations developed for pure metals and many solid solution alloys at constant structure should be used to describe the creep of ODS alloys. A second characteristics of the ODS alloys is that a stress may exist below which creep will not occur (threshold stress).

Lin, J.↗
DOE OSTI2021

FePt binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (FePt) binary alloy with body-centered cubic (BCC) structure. The configurations span all the compositions from 0%Fe - 100% Pt through 100%Fe - 0% Pt. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020 • © 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗
DOE OSTI2021

CuAu binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (CuAu) binary alloy with face-centered cubic (FCC) structure. The configurations span all the compositions from 0%Cu - 100% Au through 100%Cu - 0% Au. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020. 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗