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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Testing predictions of electron scale turbulent pedestal transport in two DIII-D ELMy H-modes

In this study, we present linear and nonlinear gyrokinetic analyses in the pedestal region of two DIII-D ELMy H-mode discharges using the CGYRO code. The otherwise matched discharges employ different divertor configurations to investigate the impact of varying recycling and particle source on pedestal profiles. Linear gyrokinetic simulations find electrostatic ion-scale instabilities (ion temperature gradient and trapped electron modes, ITG-TEM) are present just inside the top of the pedestal with growth rates that are enhanced significantly by parallel velocity shear. In the sharp gradient region, E x B shearing rates are comparable or larger than ion scale growth rates, suggesting the suppression of ITG-TEM modes in this region. Instead, the electron temperature profiles are found to be correlated with and just above the electron temperature gradient (ETG) instability thresholds. Using gradients varied within experimental uncertainties, nonlinear electron-scale gyrokinetic simulations predict electron heat fluxes from ETG turbulence, that when added to neoclassical ion thermal transport simulated by NEO, account for 30-60% of the total experimental heat flux. In addition, the neoclassical electron particle flux is found to contribute significantly to the experimental fluxes inferred from SOLPS-ITER analysis. Additional nonlinear gyrokinetic simulations are run varying input gradients to develop a threshold-based reduced model for ETG transport, finding a relatively simple dependence on η e = L ne /L Te . Predictive transport simulations are used to validate this pedestal-specific ETG model, in conjunction with a model for neoclassical particle transport. In both discharges, the predicted electron temperatures are always overpredicted, indicative of the insufficient stiffness in the ETG pedestal model to account for all of the experimental electron thermal transport. In the case of the closed divertor discharge with lower particle source, the predicted electron density is close to the experiment, consistent with the magnitude of neoclassical particle transport in that discharge. However, the density profiles are overpredicted in the open divertor discharge (larger particle source), due to insufficient model transport. In conclusion, the implications for other mechanisms accounting for the remainder of transport in the sharp gradient region in the two discharges are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

The role of electron-scale turbulence in the JET tokamak: experiments and modelling

Dedicated electron heat transport experiments have been carried out in L- and H-mode Deuterium plasmas of the JET-ILW tokamak to identify the amount of electron heat carried by electron-scale electron temperature gradient (ETG) modes. Ion cyclotron resonance heating at different positions has been used to probe the response of the electron temperature inverse gradient length R/L Te to changes in electron heat flux qe, while different amounts of neutral beam heating allowed to scan the ratio of ion to electron temperature T e /T i , which is a key parameter for the onset of ETGs. Results indicate a steepening of the normalized qe vs R/L Te curve above R/LT e ~ 8 for T e /T i ≤ 1, suggestive of the ETG onset. Ion-scale gyro-kinetic (GK) simulations match the ion heat flux and the low-R/L Te part of the qe curve, but do not reproduce such steepening at high R/L Te . Multi-scale GK simulations covering both ion and electron scales and including one impurity bundling light and heavy species indicate an ETG contribution only for R/L Te values larger than the experimental ones. Sensitivity studies of such result are difficult to achieve due to limitation in numerical resources. The quasi-linear TGLF model has been used for sensitivity studies. With the same bundled impurity as the GK multi-scale, TGLF shows the qe steepening at much larger R/L Te values than in experiment, but when using the real mix of light impurities neglecting the heavy impurities, TGLF gets closer to the experimental results. Profile simulations with TGLF including both light and heavy impurities show over-prediction of T e profiles and in some cases also of density, but good T i predictions, confirming issues with the model electron stiffness for these plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Confinement in electron heated plasmas in Wendelstein 7-X and ASDEX Upgrade; the necessity to control turbulent transport

In electron (cyclotron) heated plasmas, in both ASDEX Upgrade (L-mode) and Wendelstein 7-X, clamping of the ion temperature occurs at $T_\mathrm{i}$ ~ 1.5 keV independent of magnetic configuration. The ions in such plasmas are heated through the energy exchange power as ${n}_{\mathrm{e}}^{2}({T}_{\mathrm{e}}-{T}_{\mathrm{i}})/{T}_{\mathrm{e}}^{3/2}$, which offers a broad ion heating profile, similar to that offered by alpha heating in future thermonuclear fusion reactors. However, the predominant electron heating may put an additional constraint on the ion heat transport, as the ratio $T_\mathrm{e}T_\mathrm{i}$ > 1 can exacerbates ITG/TEM core turbulence. Therefore, in practical terms the strongly 'stiff' core transport translates into Ti-clamping in electron heated plasmas. Due to this clamping, electron heated L-mode scenarios, with standard gas fueling, in either tokamaks or stellarators may struggle to reach high normalized ion temperature gradients required in a compact fusion reactor. The comparison shows that core heat transport in neoclassically optimized stellarators is driven by the same mechanisms as in tokamaks. The absence of a strong H-mode temperature edge pedestal in stellarators, sofar (which, like in tokamaks, could lift the clamped temperature-gradients in the core), puts a strong requirement on reliable and sustainable core turbulence suppression techniques in stellarators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Isotope physics of heat and particle transport with tritium in JET-ILW type-I ELMy H-mode plasmas

As part the DTE2 campaign in the JET tokamak, we conducted a parameter scan in T and D-T complementing existing pulses in H and D. For the different main ion masses, type-I ELMy H-modes at fixed plasma current and magnetic field can have the pedestal pressure varying by a factor of 4 and the total pressure changing from <?CDATA $\beta_{\mathrm{N}} = 1.0$?> β N = 1.0 to 3.0. We investigated the pedestal and core isotope mass dependencies using this extensive data set. The pedestal shows a strong mass dependence on the density, which influences the core due to the strong coupling between both plasma regions. To better understand the causes for the observed isotope mass dependence in the pedestal, we analysed the interplay between heat and particle transport and the edge localised mode (ELM) stability. For this purpose, we developed a dynamic ELM cycle model with basic transport assumptions and a realistic neutral penetration. The temporal evolution and resulting ELM frequency introduce an additional experimental constraint that conventional quasi-stationary transport analysis cannot provide. Our model shows that a mass dependence in the ELM stability or in the transport alone cannot explain the observations. One requires a mass dependence in the ELM stability as well as one in the particle sources. The core confinement time increases with pedestal pressure for all isotope masses due to profile stiffness and electromagnetic turbulence stabilisation. Interestingly, T and D-T plasmas show an improved core confinement time compared to H and D plasmas even for matched pedestal pressures. For T, this improvement is largely due to the unique pedestal composition of higher densities and lower temperatures than H and D. With a reduced gyroBohm factor at lower temperatures, more turbulent drive in the form of steeper gradients is required to transport the same amount of heat. This picture is supported by quasilinear flux-driven modelling using TGLF -SAT2 within Astra . With the experimental boundary condition TGLF -SAT2 predicts the core profiles well for gyroBohm heat fluxes <?CDATA ${\gt}15$?> > 15 , however, overestimates the heat and particle transport closer to the turbulent threshold.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

ETG turbulent transport in the Mega Ampere Spherical Tokamak (MAST) pedestal

The results of a gyrokinetic analysis of turbulent transport driven by the electron temperature gradient (ETG) in the MAST pedestal are presented. Local nonlinear simulations from the gyrokinetic code, GENE, show that heat flux produced by ETG turbulence is 10%–30% of the total applied heating power in the upper pedestal and pedestal top during both the pre-edge-localized mode (ELM) (80%–99% inter-ELM period) and post-ELM (0%–20%) periods. Increasing strongly with the ETG, the ETG transport appears to be stiff. Considering radiation losses, ion thermal transport, and the strong sensitivity of the transport to the ETG, we propose that ETG transport is a plausible mechanism mediating the inter-ELM temperature profile on MAST. Cognizant of the possibility that sharp variations in the pedestal profiles may violate the local approximation, we conducted global nonlinear simulations; the results are in good agreement with local simulations except near the pedestal top, where extended radial structures and high transport levels (far beyond experimental) develop in the local simulations. We quantify and parameterize the discrepancy between local and global simulations by calculating the ratio of the radial correlation length to a length scale representative of the profile curvature. When this ratio is sufficiently small, local and global simulations agree as expected.

ETG↗
DOE OSTI2024

Effect of parallel flow on resonant layer responses in high beta plasmas

Abstract Resonant layers in a tokamak respond to non-axisymmetric magnetic perturbations by amplifying the mode amplitude and balancing the plasma rotation through magnetic reconnection and force balance, respectively. This resonant response can be characterized by local layer parameters and especially by a single quantity in the linear regime, the so-called inner-layer Δ. The computation of Δ under two-fluid drift-MHD formalism has been progressed by reducing the order of the system in the phase space, where the shielding current is approximated as being only carried by electrons, a posteriori . In this study, we relax the approximation and compute Δ accounted for by the parallel flow associated with the ion shielding current. The posteriori is numerically verified in great agreement with the original SLAYER developed in a previous paper (J.-K. Park 2022 Phys. Plasmas 29 072506). Extending the resonant layer response theory to high β plasmas, our research findings answer two important questions: how the parallel flow influences the resonant layer response and why the parallel flow effect appears in high β plasmas. The complicated plasma compression in high β regime allows the parallel flow response to give rise to the ion shielding current, which not only shifts the zero-crossing condition of the ExB flow but also enhances the field penetration threshold. Technically, the Riccati matrix transformation method is adapted to handle the numerical stiffness due to the increased order of the system. The high fidelity of this numerical method makes use of further extension of the model to higher-order systems to take other physical phenomena into account. This work is envisaged to predict the resonant layer response under high β fusion reactor conditions.

Lee, Yeongsun (ORCID:000000034474416X)↗
DOE OSTI2024

Impact of ionization and transport on pedestal density structure in DIII-D and Alcator C-Mod

Abstract This paper investigates the role of ionization on the pedestal structure using both measurements and modeling for H-mode plasmas on DIII-D and Alcator C-Mod to enhance our ability to predict pedestal behavior in future pilot plants. The impact of the neutral penetration depth on the pedestal density is investigated using dimensionally matching hydrogen and deuterium DIII-D H-mode discharges at low and high electron density. The DIII-D Lyman- α diagnostic measurements show that hydrogen neutrals penetrate deeper inside the plasma on both the high field and low field side, while the pedestal electron density structure is similar for both isotopes. However, as the opaqueness increases we observe that the pedestal density gradient becomes stiff, similar to prior observations on DIII-D and C-Mod (Mordijck 2020 Nuclear Fusion 60 082006). In addition, these results also confirm prior measured and modeled poloidal asymmetries in neutral densities, indicating that to make transport predictions, 2D neutral modeling is necessary. The first direct validation of SOLPS-ITER for the measured brightness, emissivity and neutral densities for three different confinement regimes on C-Mod is introduced. The SOLPS-ITER model shows good agreement, within the constrains of the model for all regimes. In addition, a comparison of SOLPS-ITER modeling for DIII-D and C-Mod shows that as opaqueness increases, the role of divertor fueling and thus poloidal asymmetries in the neutral density profiles decreases. Based on these experimental and modeling results we estimate the size of a potential particle pinch using typical values for the diffusion coefficient for both DIII-D and C-Mod H-mode discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Prediction of performance and turbulence in ITER burning plasmas via nonlinear gyrokinetic profile prediction

Burning plasma performance, transport, and the effect of hydrogen isotope (H, D, D-T fuel mix) on confinement has been predicted for ITER baseline scenario (IBS) conditions using nonlinear gyrokinetic profile predictions. Accelerated by surrogate modeling (Rodriguez-Fernandez et al 2022 Nucl. Fusion 62 076036), high fidelity, nonlinear gyrokinetic simulations performed with the CGYRO code (Candy et al 2016 J. Comput. Phys. 324 73), were used to predict profiles of T i , T e , and n e while including the effects of alpha heating, auxiliary power (NBI + ECH), collisional energy exchange, and radiation losses inside of $r/a$ = 0.9. Predicted profiles and resulting energy confinement are found to produce fusion power and gain that are approximately consistent with mission goals ($P_\textrm{fusion} = 500$ MW at Q = 10) for the baseline scenario and exhibit energy confinement that is within 1σ of the H-mode energy confinement scaling. The power of the surrogate modeling technique is demonstrated through the prediction of alternative ITER scenarios with reduced computational cost. These scenarios include conditions with maximized fusion gain and an investigation of potential resonant magnetic perturbation (RMP) effects on performance with a minimal number of gyrokinetic profile iterations required (3–6). These predictions highlight the stiff ITG nature of the core turbulence predicted in the ITER baseline and demonstrate that $Q \gt$ 17 conditions may be accessible by reducing auxiliary input power while operating in IBS conditions. Prediction of full kinetic profiles allowed for the projection of hydrogen isotope effects around ITER baseline conditions. The gyrokinetic fuel ion species was varied from H, D, and 50/50 D-T and kinetic profiles were predicted. Results indicate that a weak or negligible isotope effect will be observed to arise from core turbulence in IBS conditions. The resulting energy confinement, turbulence, and density peaking, and the implications for ITER operations will be discussed.

gyrokinetics↗
DOE OSTI2025

Enhanced pedestal transport driven by edge collisionality on Alcator C-Mod and its role in regulating H-mode pedestal gradients

Experimental measurements of plasma and neutral profiles across the pedestal are used in conjunction with 2D edge modeling to examine pedestal stiffness in Alcator C-Mod H-mode plasmas. Enhanced D α experiments on Alcator C-Mod observed pedestal degradation and loss in confinement below a critical value of net power crossing the separatrix, P net = $P^{crit}_{net}$ ≈ 2.3 MW, in the absence of any external fueling. New analysis of ionization and particle flux profiles reveal saturation of the pedestal electron density, $n^{ped}_{e}$, despite continuous increases in ionization throughout the pedestal, inversely related to P net . A limi to the pedestal $\nabla$n e emerges as the particle flux, Γ D , continues to grow, implying increases in the effective particle diffusivity, D eff . This is well-correlated with the separatrix collisionality, $v^*_{sep}$ and a turbulence control parameter, α t , implying a possible transition in type of turbulence. The transition is well correlated with the experimentally observed value of $P^{crit}_{net}$. SOLPS-ITER modeling is performed for select discharges from the power scan, constrained with experimental electron and neutral densities, measured at the outer midpane. The modeling confirms general growth in D eff , consistent with experimental findings, and additionally suggests even larger growth in Χ e at the same $P^{crit}_{net}$.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Renormalized site density functional theory

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales (intra- and inter-molecular), and as such proper description of both effects is critical to the accuracy of the calculations. Current SDFT applications utilize the same approximation scheme for both interaction motifs, which negatively impacts the results. Dual space methodology, used in this work, alleviates this issue by providing the flexibility of evaluating part of the interactions in traditional field representation. For molecular liquid this translates into retaining density representation for inter-molecular interactions but describing stiff intra-molecular remainder by more appropriate conventional field based methods. This opens the way to decouple analysis of the two interactions scales - the idea which is developed further in this work for the case of homogeneous reference approximation of inter-molecular interactions. We demonstrate that by defining new collective variables, the behavior of the original molecular liquid system at the inter-molecular level can be transformed to resemble that of an effective simple fluid mixture. The latter is linked to intra-molecular scale through renormalized interaction parameters. We illustrate this renormalization procedure for several types of diatomic liquids, showing that this approach cures many of the shortcomings of existing SDFT methods.

Chuev, Gennady N.↗
DOE OSTI2020

Comparison of loads from HAWC2 and OpenFAST for the IEA Wind 15 MW Reference Wind Turbine

Reference wind turbines (RWTs) that reflect the state-of-the-art of current wind energy technology are necessary in order to properly evaluate innovative methods in wind turbine design and evaluation. The International Energy Agency (IEA) Wind Technology Collaboration Platform (TCP) Task 37 has recently developed a new RWT geared towards offshore floating-foundation applications: the IEA Wind 15 MW. The model has been implemented in two aeroelastic codes, OpenFAST and HAWC2, based on an underlying common ontology. However, these toolchains result in slightly different structural parameters, and the two codes utilise different structural models. Thus, to increase the utility of the model, it is necessary to compare the aeroelastic responses. This paper compares aeroelastic loads calculated using different fidelities of the blade model in OpenFAST (ElastoDyn and BeamDyn) and HAWC2 (prismatic Timoshenko without torsion and Timoshenko with fully populated stiffness matrix), where both codes use the DTU Basic controller and the same turbulence boxes to reduce discrepancies. The aeroelastic responses to steady wind, step wind and turbulent wind (per IEC 61400-1 wind class IB) are considered. The results indicate a generally good agreement between the loads dominated by aerodynamic thrust and force, especially for the no-torsion blade models. Discrepancies were observed in other load channels, partially due to differences in the asymmetric loading of the rotor and partially due to differing closed-loop dynamics, and they will be the subject of future investigations.

17 WIND ENERGY↗
DOE OSTI2022

Development of an open-source segmented blade design tool

As wind turbines continue to grow ever larger to reduce the cost of energy, their blades follow suit, with the largest commercial offshore blades extending past 100 m. Massive blades such as these raise key transportation and manufacturing challenges, especially for land-based turbines. Segmented blades are one solution and are garnering increased industry and research interest. In this work, a detailed mechanical joint model is integrated into the Wind-Plant Integrated System Design and Engineering Model (WISDEM ® ), which will facilitate future segmented blade research and optimization. WISDEM is used to design a wind turbine with 100-m segmented blades. This wind turbine design is compared to other machines with 100-m monolithic blades designed for rail-transportability. The designs are compared in terms of blade mass and cost, turbine capital cost, annual energy production, and levelized cost of energy, with monolithic designs being the lightest and most economical. However, this result may vary by wind plant location. A variety of segmentation joint types exist, and they will inevitably vary in parameters such as cost, spanwise location, and physical characteristics. This work examines the sensitivity of wind turbine design drivers and annual energy production to a variety of the aforementioned parameters, using the open-source wind turbine design codes OpenFAST and WISDEM, finding that joint mass, stiffness, and location can have significant effects on design drivers.

17 WIND ENERGY↗
DOE OSTI2022

Dynamic inflow and unsteady aerodynamics models for modal and stability analyses in OpenFAST

This work presents two aerodynamic models that are used to perform modal and stability analyses of wind turbines. Including aerodynamic effects in stability analyses is important to capture aerodynamic inertia, stiffness, and damping. The two models consist of a dynamic inflow model based on Øye’s model and an unsteady aerodynamics model based on a simplified Beddoes-Leishman dynamic stall model. Both models are written in a continuous-time state-space form, which is the form needed to perform linearizations within OpenFAST. In this article, we present the new models, perform some simple verifications against HAWC2 results, and then perform stability analyses. We investigate the contribution of the aerodynamic effects on the turbine modes, particularly the flapwise modes, which are the most affected. Because of the development presented in this work, Campbell diagrams accounting for dynamic stall and dynamic wake effects were generated for the first time using OpenFAST.

17 WIND ENERGY↗
DOE OSTI2024

Wind Turbine Aeroelastic Stability in OpenFAST

Wind turbines are growing in size and increasingly suffer from aeroelastic instabilities. Unfortunately, numerical models often show inconsistent results during verification studies. We address this gap by first introducing novel linearization capabilities within the open-source aero-hydro-servo-elastic framework OpenFAST. Next, a code-to-code benchmark study is presented that compares modal parameters between OpenFAST and HAWCStab2 for a land-based version of the International Energy Agency 15-MW reference wind turbine modeled with quasi-steady aerodynamics. The two solvers are in strong agreement except for discrepancies in the second rotor flapwise modes. The differences are attributed to the torsional flexibility of the tower, which is assumed torsionally stiff in the OpenFAST model. Work is ongoing to close this modeling gap. The aeroelastic stability of a low-specific-power land-based wind turbine is also investigated. The impact of design choices is discussed, high-lighting how narrow the margins are between a stable design and an unstable design.

17 WIND ENERGY↗
DOE OSTI2024

Integrated floating wind farm layout design and mooring system optimization to increase annual energy production

As we cluster wind turbines in wind farms to gain energy from sites with high wind speeds, wake losses occur within the wind farm. Wake loss is a term used to describe the lower energy production of a downwind turbine that is totally or partially in the wake of an upwind turbine. To decrease wake losses inside the wind farm, the wind farm’s layout is optimized. However, a variety of factors constrain the wind farm layout optimization, such as the size of the lease area relative to the number of turbines to be placed, or the shape of the lease area. Therefore, many wind farms end up with a regular grid layout, such as the Horns Rev 1 wind farm in the North Sea. The ability of a floating offshore wind turbine (FOWT) to change its position based on the wind direction and its mooring system design presents an opportunity to further decrease wake losses in floating wind farms. In this work, we integrate the design of the FOWT mooring systems with the floating wind farm layout design with the goal of increasing the farm’s annual energy production. We use the Horns Rev 1 wind farm as a case study to demonstrate our method. The results show that allowing the FOWT to relocate can decrease wake losses up to 18%. Moreover, the newly developed mooring systems are less stiff and therefore allow larger motion of the FOWT; hence, the material cost of the mooring system decreases by an estimated 17%.

17 WIND ENERGY↗
DOE OSTI2024

First considerations on the supporting structures of FCC-ee booster and collider in the arc regions

In 2022, the FCC Feasibility Study management mandated a working group to analyse the best configuration of the FCC-ee tunnel in the arc regions, in view of the construction of a mock-up of the arc half-cell. One of the main and most challenging goals of the study, named FCC-ee Arc Half-Cell Mock-up Project, was to perform a preliminary investigation on the principles of supporting the Short-Straight Sections and dipoles of the half-cells, both for the booster and for the collider machines. This is an important input needed for the choice of the best configuration of the relative placement of the booster with respect to the collider. The structural stiffness, mass and stability of the supporting structures must be optimized to minimize the vibrations transmitted/transferred to the magnetic system of the accelerators by elements such as pumps, water cooling system, beam thermomechanical stresses, powering elements, etc. To perform the study, tools such as CAD software, FEM and analytical techniques were employed. This paper summarizes the preliminary design concepts and the results of the simulations performed.

Accelerator Subsystems and Technologies↗
DOE OSTI2024

Rapid curing dynamics of PEG-thiol-ene resins allow facile 3D bioprinting and in-air cell-laden microgel fabrication

Thiol-norbornene photoclick hydrogels are highly efficient in tissue engineering applications due to their fast gelation, cytocompatibility, and tunability. In this work, we utilized the advantageous features of polyethylene glycol (PEG)-thiol-ene resins to enable fabrication of complex and heterogeneous tissue scaffolds using 3D bioprinting and in-air drop encapsulation techniques. We demonstrated that photoclickable PEG-thiol-ene resins could be tuned by varying the ratio of PEG-dithiol to PEG norbornene to generate a wide range of mechanical stiffness (0.5–12 kPa) and swelling ratios. Importantly, all formulations maintained a constant, rapid gelation time (<0.5 s). We used this resin in biological projection microstereolithography (BioPµSL) to print complex structures with geometric fidelity and demonstrated biocompatibility by printing cell-laden microgrids. Moreover, the rapid gelling kinetics of this resin permitted high-throughput fabrication of tunable, cell-laden microgels in air using a biological in-air drop encapsulation apparatus (BioIDEA). We demonstrated that these microgels could support cell viability and be assembled into a gradient structure. This PEG-thiol-ene resin, along with BioPµSL and BioIDEA technology, will allow rapid fabrication of complex and heterogeneous tissues that mimic native tissues with cellular and mechanical gradients. The engineered tissue scaffolds with a controlled microscale porosity could be utilized in applications including gradient tissue engineering, biosensing, and in vitro tissue models.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning enabled discovery of application dependent design principles for two-dimensional materials

Abstract The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity and train an ensemble of models to predict thermodynamic, mechanical and electronic properties. We carry out a screening of nearly 45,000 structures for two separate applications: mechanical strength and photovoltaics. By collecting statistics of the screened candidates, we investigate structural and compositional design principles that impact the properties of the structures surveyed. Our approach recovers some well-accepted design rules: hybrid organic-inorganic perovskites with lead and tin tend to be good candidates for solar cell applications and titanium based MXenes usually have high stiffness coefficients. Interestingly, other members of the group 4 elements also contribute to increasing the mechanical strength of MXenes. For all-inorganic perovskites, we discover some compositions that have not been deeply studied in the field of photovoltaics and thus open up paths for further investigation. We open-source the code-base to spur further development in this space.

Venturi, Victor (ORCID:0000000156727549)↗