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At least 289 records · Page 16

Topology optimization of multiple deformable bodies in contact with large deformations

Previous works in topology optimization of structures with contact boundary conditions have concentrated on the two-dimensional rigid obstacle problem. This is because the contact analysis of multiple three-dimensional deformable bodies with meshes that are non-matching across the contact interface requires computationally complex contact algorithms beyond the scope of previous optimization investigations. Here, our research is devoted to addressing topology design problems with multiple deformable three-dimensional components in contact using state-of-the-art contact algorithms.

42 ENGINEERING↗

Role of Alkali-Metal Cations in Electronic Structure and Halide Segregation of Hybrid Perovskites

The ability to control or prevent phase segregation in perovskites is crucial to realizing stable and tunable mixed-halide optoelectronic devices. Here, we systematically examine the impact of alkali-metal-cation (Cs + and K + ) concentration on the band structure, chemical composition, phase segregation, and polycrystalline microstructure on formamidinium-dominated mixed-halide mixed-cation perovskite films. It was found that the incorporation of Cs + and K + cations decreases the work function and the core levels of all components shift toward higher binding energy consistent with n-doping the perovskite film, which facilitates electron transfer to the electron transport layer TiO 2 . A concentration-dependent film structure was observed by X-ray photoemission spectroscopy and grazing incidence wide-angle X-ray scattering where the halides and cations are distributed evenly across perovskite films at low metallic cation concentration (5%). A high metal-cation ratio (20%) leads to halide segregation within the perovskite film and the surface becomes bromide-poor, whereas the bromide and metal cations diffuse more deeply within the film. These differences in electronic properties, element distribution, and film morphology were reflected in the device performance where the power conversion efficiency of low-metallic-cation concentration (5% of Cs + and K + ) perovskite solar cells is ≈5% higher than the high-concentration ones (20%). This study provides valuable chemical and physical insight into the underlying trade-offs in the careful tuning of electrical properties and film structure to optimize multication and mixed-halide hybrid perovskites.

36 MATERIALS SCIENCE↗

Structural stability and artificial buckling modes in topology optimization

Abstract This paper demonstrates how a strain energy transition approach can be used to remove artificial buckling modes that often occur in stability constrained topology optimization problems. To simulate the structural response, a nonlinear large deformation hyperelastic simulation is performed, wherein the fundamental load path is traversed using Newton’s method and the critical buckling load levels are estimated by an eigenvalue analysis. The goal of the optimization is to minimize displacement, subject to constraints on the lowest critical buckling loads and maximum volume. The topology optimization problem is regularized via the Helmholtz PDE-filter and the method of moving asymptotes is used to update the design. The stability and sensitivity analyses are outlined in detail. The effectiveness of the energy transition scheme is demonstrated in numerical examples.

Dalklint, Anna (ORCID:0000000346195205)↗

Development of Lightweight Structural Materials with Improved Properties for Fission Batteries

The notion of a “fission battery” conveys a vision focused on realizing very simple “plug-and-play” nuclear systems that can be integrated into a variety of applications requiring affordable, reliable energy in the form of electricity and/or heat and function without operations and maintenance staff. Fission batteries require lightweight structural materials to increase their mobility, and the lightweight materials must demonstrate structural resilience under various conditions. The objective of this work is to develop lightweight structural material featuring a good combination of mechanical properties using advanced modeling and simulation together with an advanced additive manufacturing technique such as laser powder bed fusion. The preliminary results show that different lattice structures and types can be successfully meshed using nTopology software, and the lattice structure data can be successfully transformed to Multiphysics Object-Oriented Simulation Environment (MOOSE) input. Finite Element Analysis (FEA) displays that, at macro/engineering scale simulation, the weight saving design has an obvious effect on tensile behavior such as effective elastic modulus and yield stress. The novel approaches of this work are (1) development of optimized lattice structures for improved mechanical properties using advanced simulation and modeling techniques; and (2) model predictions of the mechanical properties (e.g., strength and stress distribution) of macroscopic materials in order to preliminarily select a lattice structure for additive manufacturing.

36 MATERIALS SCIENCE↗

Simulation of Helium Flow Visualization Apparatus for Studies of Blanket Cooling in Fusion Reactors

Flow visualization is essential to understanding helium cooling performance. This article investigates helium flow visualization in an apparatus to support the design of the blanket first wall for a fusion reactor. Helium’s safety advantages make it an attractive coolant, but effective cooling and flow visualization remain challenging. Sophisticated simulations are conducted in different test sections to address three key areas in the design of a test apparatus and cooling channel enhancements: the influence of viewing glass windows on flow patterns, the impact of increased heating, and the effectiveness of cooling structures like baffles. Viewing glass windows introduce flow recirculation region bifurcation and flow asymmetry, affecting flow patterns and necessitating careful analysis in future experiments. Increased heating results in helium flow detachment from the heated surface, leading to hot spots. Cooling structures, particularly baffles, prove effective in maintaining consistent attachment to the heated surface, improving the heat transfer performance. Further, this study also examines a tunable parameter in the turbulence model, highlighting the importance of accurate model tuning for future fusion reactor cooling designs. With an imminent helium flow visualization facility, these simulations will be used to optimize cooling structures on the heated wall to improve flow attachment and heat transfer efficiency. This work serves as a first investigation of the helium flow visualization apparatus for blanket cooling enhancement in fusion reactor design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Feature Extraction for Pipeline Defects Inspection Based Upon Distributed Acoustic Fiber Optic Sensing Data

Fiber-optic distributed acoustic sensing (DAS) is becoming an increasingly important tool for real-time monitoring of energy and civil infrastructure structural health such as pipelines. We present a systematic theoretical study of the potential for DAS to be directly coupled with guided ultrasonic waves typically used in conventional acoustic non-destructive evaluation (NDE) methods for real-time pipeline health monitoring. We are referring to this innovative new NDE technique as ultrasonic guided wave and optical fiber sensor fusion. In the practical application of DAS coupled with guided ultrasonic waves, the structural design of (1) the specific guided waves excited, (2) the physical installation of the acoustic transducers and the fiber optic sensors, and (3) the functional performance specifications (gauge length, sensitivity, Etc.) of fiber optic DAS have an important influence on overall capabilities of the monitoring system. Meanwhile, physics-based analysis of acoustic waves is still a challenge due to the complex nature of the Lamb wave when it propagates, scatters, and disperses in the presence of structural defects. In this work, we simulate carbon steel pipes relevant for oil and gas pipeline applications with diameters of approximately 6-12” and wall thickness of 0.5” as the objects to be monitored. By establishing and implementing these capabilities, we seek to pursue an in-depth study on structural parameter optimization of DAS network, measurement range, and signal processing with an ultimate goal of increasing the sensitivity and efficacy of DAS to defect identification for various modes of corrosion expected in practice. To study the characteristics of scattered acoustic waves and performance of DAS for defect identification, we simulated the response of DAS for multiple pipe structures, defect types, and DAS sensor network configuration using finite element software Ansys, then the properties of signal response are extracted to construct defect-sensitive features. The raw data simulated, and the associated features extracted can ultimately be utilized as annotated training data to benchmark various designs for DAS applications, guided acoustic excitation sources, and learning model parameters to enhance early detection of potentially problematic defects.

Pipeline Defects Inspection, Fiber-optic sensors, ↗

High spatial resolution temperature profile measurements of solid-oxide fuel cells

Temperature gradients resulting from local electrochemical reactions, current distribution and geometry of gas flow channels in solid oxide fuel cells (SOFCs) create thermal stresses, localized thermophysical property gradients and uneven property evolution, contributing to SOFC degradation. This paper presents a new method to perform temperature measurements (up to 800°C) at high spatial resolutions to monitor the operation of SOFCs. Using femtosecond laser irradiation, distributed fiber sensors were hardened for high temperature environment applications. Distributed fiber sensors were embedded in interconnected plates using an additive manufacturing method to perform temperature measurements with 4-mm spatial resolution during the operation of a planar fuel cell. The measurement revealed the impact of various H 2 fuel concentrations and current loads have on temperature profiles of the SOFC tested. Temperature variation on the anode side was found to be less than 5°C, and 3°C on the cathode side. The measurements were compared to results from a multiphysics fuel cell performance model simulating similar conditions. These simulations predicted similar temperature gradients, indicating the experimental data obtained is reasonable. The model also predicts that the effect of the embedded sensor has on the local temperature will be minimal and that the gradient of temperature in the gas channels will be captured despite the separation between the sensor and the gas flow. Finally, the high spatial resolution data harnessed by these distributed fiber sensors provides experimental support for model-based design and optimization to improve the operational efficiency and longevity of solid oxide fuel cells and fuel cell assemblies.

25 ENERGY STORAGE↗

Optimizing the use of pressurized bladders for the assembly of HL-LHC MQXFB magnets

The use of pressurized bladders for stress control of superconducting magnets was firstly proposed at Lawrence Berkeley National Laboratory in the early 2000s. Since then, the so-called ‘bladders and keys’ procedure has become one of the reference techniques for the assembly of high-field accelerator magnets and demonstrators. Exploiting the advantages of this method is today of critical importance for Nb$_{3}$Sn-based accelerator magnets, whose production requires the preservation of tight stress targets in the superconducting coils to limit the effects of the strain sensitivity and brittleness of the conductor. The present manuscript reports on the results of an experimental campaign focused on the optimization of the ‘bladders and keys’ assembly process in the MQXFB quadrupoles. These 7.2 m long magnets shall be among the first Nb$_{3}$Sn cryomagnets to be installed in a particle accelerator as a part of the High Luminosity upgrade of the LHC. One of the main practical implications of the bladders technique, especially important when applied to long magnets like MQXFB, is that to insert the loading keys, the opening of a certain clearance in the support structure is required. The procedure used so far for MQXF magnets involved an overstress in the coils during bladder inflation. The work presented here shows that such an overshoot can be eliminated thanks to additional bladders properly positioned in the structure. This optimized method was validated in a short model magnet and in a full-length mechanical model, becoming the new baseline for the series production at CERN. Furthermore, the results are supported by numerical predictions using finite element models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Growth and Characterization of Epitaxial FeWO 4 Thin Films with Controlled Oxygen Stoichiometry

Here, we report the growth of single-phase epitaxial FeWO 4 thin films, using plasma-assisted molecular beam epitaxy, and investigate structural, optical, and electronic properties. The FeWO 4 films grow in (100) orientation on c-plane sapphire (0001) substrates and exhibit 3 rotational twin variants where FeWO 4 [001] is aligned to sapphire [100] equivalent in-plane directions. X-ray diffraction measurements indicate that the epitaxial FeWO 4 (100) structure is optimized when 80-100 W of rf power is applied to an atomic oxygen source during growth, yielding films with minimal strain and impurity phases or other orientations. In films grown with 120 W of rf power, FeWO 4 crystallites develop inhomogeneous and homogeneous strains and are potentially contaminated with Fe 3+ oxide phase impurities. In films grown with 60 W of rf power, FeWO 4 crystallites do not form fully epitaxial layers. X-ray photoelectron spectroscopy indicates that the structural changes are correlated with the Fe 3+ /Fe 2+ oxidation state ratio increasing from 0.6-1.4 with rf power from 60-120 W. X-ray fluorescence spectroscopy indicates that the Fe/W composition ratio is also increasing from 1.1-1.8 with rf power from 60-120 W. Ultraviolet and visible optical absorption spectra indicate a 1.8 ± 0.1 eV band gap with an additional interband absorption feature at 3.1 ± 0.1 eV in the 80-100 W films, with similar onsets observed in the 60 W films. In the 120 W films, the higher lying transition is shifted to 2.7 ± 0.1 eV due to the Fe 3+ enrichment. Electrical resistivity decreases over 2 orders of magnitude with oxidation from 10 4 -10 5 Ω cm in 60 W films to 120 ± 10 Ω cm in 120 W films. Thermopower measurements show p-type to n-type conductivity conversion when oxidation states shift from Fe 2+ majority in the 100 W films to Fe 3+ majority in the 120 W films. We conclude that electron polaron hopping driven by Fe 3+ is a dominant transport mechanism and a source of n-type conductivity in overoxidized FeWO 4 films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Volumetrically Absorbing Thermal Insulator (VATI) for High-temperature Receivers

This project seeks to exploit volumetric absorption of concentrated solar irradiation in a thin, high-temperature, thermally conductive medium. High efficiency thermal conversion is achieved by volumetric absorption of both incoming solar irradiation (short wavelength) and emitted irradiation (long wavelength), demonstrating a volumetrically absorbing thermally insulating (VATI) effect. The thermalized energy is conducted to the back wall, enclosing the working fluid (molten salt or supercritical CO 2 ). Reliance on conductive thermal transport requires a thermally conductive medium, in the absence of which large temperature gradients drive losses due to emission. The project’s outcomes are important to realize a cost-effective approach to reduce optical and thermal losses from CSP receivers at high temperatures (720°C). High-temperature stable and commercially available porous SiC structures (open-cell foams) were explored as a volumetrically absorbing and thermally insulating layer. To the best of our knowledge, the current state-of-the-art for industrially deployed coatings is Pyromark. However, Pyromark suffers degradation at 700+°C and diurnal temperature changes. This necessitates periodic recoating, and the downtime increases the overall levelized cost of energy (LCOE) production. On the other hand, contemporary research activities have generated significant advances in the development of selective emitter coatings, which present challenges with costs, scalability, and stability. The pursued approach alleviates these concerns by developing a receiver that utilizes the inherent structure of high-temperature stable porous materials to enable robust and cost-effective receivers which require no periodic maintenance downtimes. The overall goal of the project is to experimentally demonstrate a figure of merit (FOM) of 0.92 at a temperature of 720°C and solar irradiation of 1000x concentration with porous receivers. The relevant crystallographic (phase) optical and thermal properties of porous SiC were first characterized. Second, the 3-D geometry of the porous SiC was analyzed using micro-X-ray tomography and converted to CAD data using image processing analysis. Utilizing this 3-D geometry and relevant optical/thermal properties, Monte Carlo- Ray Tracing (MCRT) analysis was performed to extract important parameters governing solar-thermal energy conversion such as extinction coefficient (β, 1/m), scattering albedo (ω) and the scattering phase function (Φ). These properties were then integrated into an in-house radiative and conduction transport model to solve for temperature and transport fluxes characterizing the solar-thermal energy conversion. This model was utilized to predict the FOM for various SiC porous geometries and to identify the highest possible FOM. Testing of the optimized porous structures will be accomplished with a custom-built high-accuracy (< ±4%) FOM measurement test-stand and a 1000x solar concentrator. When neglecting convective losses and resistance at the open boundary and the back wall, the optimized SiC foam leads to a FOM of 0.84. This FOM does not surpass the performance of Pyromark 2500. Yet, conversely to Pyromark 2500, SiC is stable at high temperatures and does not degrade over time. Also, it is possible to boost the FOM of SiC by engineering its effective thermal conductivity and its scattering albedo. A FOM of 0.92 is predicted for an optimized foam by accounting for convective losses and resistance at the open boundary and the back wall. This largely exceeds the FOM of Pyromark 2500 (~0.86) predicted by neglecting convective losses and resistance. Therefore, further engineering of the foam could lead to unprecedented FOMs.

14 SOLAR ENERGY↗

A gravo-aeroelastically scaled wind turbine rotor at field-prototype scale with strict structural requirements

A new sub-scale field-prototype design solution is developed to realize the dynamics, structural response, and distributed loads (gravitational, aerodynamic, centrifugal) that are characteristic of a full-scale large, modern wind turbine rotor. Prior work in sub-scale wind turbine testing has focused on matching aerodynamic/aero-elastic characteristics of full-scale rotors at wind tunnel scale. However, large-scale rotor designs must expand beyond this limited set of scaling parameters for cost-effective prototyping and meet strict requirements for structural safety for field testing. Here, the challenge lies in producing a structural design meeting two competing objectives: novel scaling objectives that prescribe the sub-scale blade to have low mass and stiffness; and traditional structural safety objectives that drive the design to have higher stiffness and mass. A 20% gravo-aeroelastically scaled wind turbine blade is developed successfully that satisfies these competing objectives. First, it achieved close agreement for non-dimensional tip deflection and flap-wise blade frequency (both within 2.1%) with a blade mass distribution constrained to produce target gravitational and centrifugal loads. Second, the entire blade structure was optimized to ensure a safe, manufacturable solution meeting strict strength requirements for a testing site that can experience up to 45 m/s wind gusts. The prototype-scale blade was fabricated and successfully proof-load tested.

17 WIND ENERGY↗

Customizable wave tailoring nonlinear materials enabled by bilevel inverse design

Abstract Passive wave transformation via nonlinearity is ubiquitous in settings from acoustics to optics and electromagnetics. It is well known that different nonlinearities yield different effects on propagating signals, which raises the question of “what precise nonlinearity is the best for a given wave tailoring application?” In this work, considering a one-dimensional spring-mass chain connected by polynomial springs (a variant of the Fermi-Pasta-Ulam-Tsingou system), we introduce a bilevel inverse design method which couples the shape optimization of structures for tailored constitutive responses with reduced-order nonlinear dynamical inverse design. We apply it to two qualitatively distinct problems—minimization of peak transmitted kinetic energy from impact, and pulse shape transformation—demonstrating our method’s breadth of applicability. For the impact problem, we obtain two fundamental insights. First, small differences in nonlinearity can drastically change the dynamic response of the system, from severely under- to outperforming a comparative linear system. Second, the oft-used strategy of impact mitigation via “energy locking” bistability can be significantly outperformed by our optimal nonlinearity. We validate this case with impact experiments and find excellent agreement. This study establishes a framework for broader passive nonlinear mechanical wave tailoring material design, with applications to computing, signal processing, shock mitigation, and autonomous materials.

Science & Technology - Other Topics↗

The modeling of risk perception in the use of structural health monitoring information for optimal maintenance decisions

This paper proposes an approach to select a maintenance strategy from a predefined set of choices considering the decision maker’s behavioral risk profile. It is assumed that the damage state is characterized by a continuous state parameter probabilistically inferred from observable sensor data. This work applies an engineering application of consequence-based decision-making incorporating the acceptable risk intensity of the decision-maker, i.e., the decision-maker’s (individual or an organization) valuation of the outcome of a decision, using a risk profile model. The utility of a decision-maker is subjective, and this paper considers the fact that different decision-makers mentally assign a different importance factor (the utility) to the seriousness or urgency to take necessary actions with the increasing intensity of structural damage. The approach herein incorporates a layer of human psychology on selecting appropriate maintenance strategies that not only depend on the posterior distribution of unmeasurable damage state but also consider the behavioral risk profile of the decision-maker. Further, the collective decision-making of an organization consisting of many individuals is also investigated. The approach is exemplified in a case study involving life cycle monitoring of a miter gate, part of a lock system enabling navigation of inland waterways.

42 ENGINEERING↗

Integrated Solar-Driven Device with a Front Surface Semitransparent Catalysts for Unassisted CO 2 Reduction

Monolithic integrated photovoltaic-driven electrochemical (PV-EC) artificial photosynthesis is reported for unassisted CO 2 reduction. The PV-EC structures employ triple junction photoelectrodes with a front mounted semitransparent catalyst layer as a photocathode. The catalyst layer is comprised of an array of microscale triangular metallic prisms that redirect incoming light toward open areas of the photoelectrode to reduce shadow losses. Full wave electromagnetic simulations of the prism array (PA) structure guide optimization of geometries and length scales. An integrated device is constructed with Ag catalyst prisms covering 35% of the surface area. The experimental device has close to 80% of the transmittance with a catalytic surface area equivalent 144% of the glass substrate area. Experimentally this photocathode demonstrates a direct solar-to-CO conversion efficiency of 5.9% with 50 h stability. Selective electrodeposition of Cu catalysts onto the surface of the Ag triangular prisms allows CO2 conversion to higher value products enabling demonstration of a solar-to-C 2+ product efficiency of 3.1%. This design featuring structures that have a semitransparent catalyst layer on a PV-EC cell is a general solution to light loss by shadowing for front surface mounted metal catalysts, and opens a route for the development of artificial photosynthesis based on this scalable design approach.

14 SOLAR ENERGY↗

Grooved electrodes for high-power-density fuel cells

Proton exchange membrane fuel cells (PEMFCs) are leading candidates to decarbonize the transport sector, but widespread deployment will require improvements in lifetime, fuel economy and cost. Here we present the grooved electrode, an alternative electrode structure that enhances PEMFC performance and durability by coupling high ionomer (ion-conducting binder) content for improved H + transport with grooves for rapid O 2 transport. Grooved electrodes provide up to 50% higher performance than state-of-the-art conventional electrodes under standard operating conditions. Fuel cell diagnostics combined with multiphysics modelling demonstrate that grooved electrodes provide facile O 2 transport despite their high ionomer content, enabling improved reaction rate uniformity. Grooved electrodes also provide improved durability, with less performance loss after carbon corrosion compared with baseline electrodes. Machine learning analysis demonstrates the potential to further optimize grooved structures for next-generation PEMFCs with enhanced performance and durability, enabling smaller and cheaper fuel cell stacks with higher fuel efficiency.

25 ENERGY STORAGE↗

VZr_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 vanadium-zirconium (V-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 \cite{PAW}. 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 V 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↗

TaTi_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 tantalum-titanium (Ta-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 Nb. 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↗

HfNb_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-niobium (Hf-Nb). 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 Nb. 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 3,029 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗