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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.

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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Experimental investigation of the effect of pore size distribution on nano-particle capture efficiency within ceramic particulate filters

The effect of the pore size distribution on size-resolved filtration efficiency was investigated for two ceramic particulate filters using particulate matter (PM) generated by a spark-ignition direct-injection engine fueled with gasoline. The cordierite filter tested had a porosity of 43%, a median pore diameter (d_50) of 12 µm, and a wide pore size distribution with a lognormal standard deviation (s’) of 0.3. The aluminum titanate filter had very similar porosity, d_50, and thickness, but significantly narrower pore size distribution (s’ = 0.1). The testing of two filters under identical experimental conditions enabled the impact of the pore size distribution on filtration performance to be evaluated. Filtration experiments were performed focusing on just the filter wall, starting from a clean filter until the transition to cake filtration (filtration efficiency > 99%). Time-resolved particle size distribution measurements were used to evaluate the progression of filtration performance and estimate trapped mass within the filter. The aluminum titanate filter, with a narrow pore size distribution, exhibited significantly better diffusion capture efficiency. The negative impact of higher flow velocity on diffusion capture efficiency was more pronounced for a narrower pore size distribution. Flow distributions measured using capillary-flow porometry were used to develop a cylindrical pore flow model to understand the impact of the differences in pore size distribution on observed trends in diffusion capture efficiency within a clean filter. The model helps demonstrate how large pores on the high end of a wider pore size distribution can carry a large fraction of the flow, with less efficient capture of small particles by diffusion. The experimental results and data demonstrate that the bubble point diameter and width of the pore size distribution significantly influence diffusion capture efficiencies for filters with very similar median pore diameter, porosity, and thickness.

aerosol filtration, Aftertreatment, ceramic exhaus↗
DOE OSTI2017

A methodology to determine the elastic moduli of crystals by matching experimental and simulated lattice strain pole figures using discrete harmonics

Determining reliable single crystal material parameters for complex polycrystalline materials is a significant challenge for the materials community. In this work, a novel methodology for determining those parameters is outlined and successfully applied to the titanium alloy, Ti-6Al-4V. Utilizing the results from a lattice strain pole figure experiment conducted at the Cornell High Energy Synchrotron Source, an iterative approach is used to optimize the single crystal elastic moduli by comparing experimental and simulated lattice strain pole figures at discrete load steps during a uniaxial tensile test. Due to the large number of unique measurements taken during the experiments, comparisons were made by using the discrete spherical harmonic modes of both the experimental and simulated lattice strain pole figures, allowing the complete pole figures to be used to determine the single crystal elastic moduli. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Wielewski, Euan↗
DOE OSTI2022

Co-Based superalloy morphology evolution: A phase field study based on experimental thermodynamic and kinetic data

Cobalt-based superalloys with two phase $\gamma$/$\gamma '$ microstructures offer great promise as candidates for next-generation high-temperature alloys for applications, such as turbine blades. It is essential to understand the thermodynamic and kinetic factors that influence the microstructural evolution of these alloys in order to optimize the alloy compositions and processing steps with a goal to improve their coarsening, creep and rafting behavior. We are using a continuum phase field approach to study the diffusion process and to predict the equilibrium shapes of Co-Al-W $\gamma '$ precipitates. In order to obtain quantitatively predictive capabilities, we extract chemical free energies for the $\gamma$/$\gamma '$ phases based on CALculation of PHAse Diagrams (CALPHAD) thermodynamic data and diffusion mobilities for Co alloys based on CALPHAD kinetic data. We also use experimental or first-principles data for other quantities, such as misfit strain and interface information, for the parameterization of our model. A particular focus of our study is to understand how different energy balances, misfit strain and kinetics affect the coarsening and rafting behavior of $\gamma '$ precipitates, and the sensitivity of the final precipitate shape to materials parameters. Here, we find that the equilibrium shape of the precipitate results from a delicate competition between chemical, interfacial, and elastic energies, and it is very sensitive to changes in model parameters. Here, we examine how modeling input parameters affect the equilibrium shape of precipitates and relate these parameters to experimentally available values.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: From predictions to experimental validation

The vast chemical space of high entropy alloys (HEAs) makes trial-and-error experimental approaches for materials discovery intractable and often necessitates data-driven and/or first principles computational insights to successfully target materials with desired properties. In the context of materials discovery for hydrogen storage applications, a theoretical prediction-experimental validation approach can vastly accelerate the search for substitution strategies to destabilize high-capacity hydrides based on benchmark HEAs, e.g. TiVNbCr alloys. Here, in this study, machine learning predictions, corroborated by density functional theory calculations, predict substantial hydride destabilization with increasing substitution of earth-abundant Fe content in the (TiVNb) 75 Cr 25-x Fe x system. The as-prepared alloys crystallize in a single-phase bcc lattice for limited Fe content x < 7, while larger Fe content favors the formation of a secondary C14 Laves phase intermetallic. Short range order for alloys with x < 7 can be well described by a random distribution of atoms within the bcc lattice without lattice distortion. Hydrogen absorption experiments performed on selected alloys validate the predicted thermodynamic destabilization of the corresponding fcc hydrides and demonstrate promising lifecycle performance through reversible absorption/desorption. This demonstrates the potential of computationally expedited hydride discovery and points to further opportunities for optimizing bcc alloy ↔ fcc hydrides for practical hydrogen storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Furthermore, using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. Furthermore, the agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

Fusion materials↗
DOE OSTI2014

Experimental cross sections for L-shell x-ray production and ionization by protons

Tables of compiled cross sections list data for production of individual line and total L x-rays as well as for ionization of L subshells and the total L shell. The present cumulative compilation covers some six decades of measurements on targets from {sub 10}Ne to {sub 95}Am bombarded by protons ranging from 10 keV to 1 GeV. It includes data published in the period 1954–1992 from tables published in this journal, cross sections that were not reported in those tables, and new data from works published after 1992. Existing empirical, semiempirical, and theoretical analyses based on, and relative to, the pre-1993 database are reviewed. The experimental details are summarized for pre-1993 articles that were not referenced in previous compilations and, continuing the practice of these compilations, for each new publication. Covering the period 1954–December 2012, the present tabulation collects (not counting 2519 new data for L{sub β1,3,4}, L{sub β2,15},L{sub γ1}, L{sub γ2,3}, and L{sub γ4,4{sup ′}} x ray production) circa 15 500 experimental cross sections and enlarges the database from the previously published tables by 94%. -- Highlights: •An updated database is presented, increasing by 94% the earlier pre-1993 database. •The update has 40% more data from the pre-1993 period, absent in prior compilations. •The growth and possible saturation in the number of data is illustrated. •Ionization cross sections are reconverted to x-ray production cross sections. •Elements and ion energies are identified where measurements are still necessary.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Experimental study of three-dimensional CO 2 -water drainage and fracture-matrix interactions in fractured porous media

Estimation of CO 2 storage capacity in fractured porous reservoirs requires a better understanding of the CO 2 -water flow fundamentals in fracture-matrix systems. There are few core-flood experiments on three-dimensional CO 2 -water drainage in a fracture-matrix system, yet none have examined the impacts of the capillary continuity of fractures and fracture-matrix interactions. In this study, twelve drainage experiments were conducted in four fracture-matrix columns, each comprising a vertical stack of a cylindrical rock core, a filter paper serving as an analogue to a horizontal fracture, and a ceramic plate. Here, the core sample was surrounded by open space at the top and circumferential sides to model fractures, allowing for 3-D CO 2 -water drainage in the rock core and displaced water draining across the horizontal fracture. X-ray computed tomography was conducted to visualize the dynamic invasion/drainage processes in four rock core samples showing contrasts in anisotropy, permeability, and heterogeneity. Experimental results show (1) the equilibrium CO 2 saturations in the rock matrix vary from 0.10 to 0.60 at controlled capillary pressures up to 200 kPa, (2) the CO 2 saturations in the matrix increase with water saturation in the horizontal fracture resulting in better capillary continuity for water to drain across the fracture, and (3) the fracture water saturation can be enhanced by the non-uniform fracture capillary pressure and countercurrent flow of CO 2 and water across the fracture-matrix interface. In the case of high fracture water saturation, matrix CO 2 saturation largely depends on matrix anisotropy and heterogeneity. The core-scale experimental results contribute to understand the fracture-matrix interactions and CO 2 storage efficiency in fractured porous media.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Experimental investigation and CFD analysis on cross flow in the core of PMR200

The Prismatic Modular Reactor (PMR) is one of the major Very High Temperature Reactor (VHTR) concepts, which consists of hexagonal prismatic fuel blocks and reflector blocks made of nuclear gradegraphite. However, the shape of the graphite blocks could be easily changed by neutron damage duringthe reactor operation and the shape change can create gaps between the blocks inducing the bypass flow.In the VHTR core, two types of gaps, a vertical gap and a horizontal gap which are called bypass gap and cross gap, respectively, can be formed. The cross gap complicates the flow field in the reactor core by connecting the coolant channel to the bypass gap and it could lead to a loss of effective coolant flow in the fuel blocks. Thus, a cross flow experimental facility was constructed to investigate the cross flow phenomena in the core of the VHTR and a series of experiments were carried out under varying flow rates and gap sizes. The results of the experiments were compared with CFD (Computational Fluid Dynamics) analysis results in order to verify its prediction capability for the cross flow phenomena. Fairly good agreement was seen between experimental results and CFD predictions and the local characteristics of the cross flow was discussed in detail. Based on the calculation results, pressure loss coefficient across the cross gap was evaluated, which is necessary for the thermo-fluid analysis of the VHTR core using a lumped parameter code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

I 2 S-LWR microchannel heat exchanger design and experimental validation

The Integral Inherently Safe Light Water Reactor (I 2 S-LWR) includes primary-to-secondary coolant heat exchangers located in the downcomer of the reactor pressure vessel. A microchannel heat exchanger (MCHX) configuration is selected to meet the limited available volume and high heat duty requirements. The design, modeling, and optimization of the liquid-liquid MCHX is outlined. In addition, the performance of a MCHX test section representative of the I 2 S-LWR MCHX design is validated experimentally. Experimental results show that heat transfer and pressure drop correlations developed for larger, macroscale channels lead to accurate predictions of performance. Additionally, this study shows that an MCHX can deliver the required heat duties within the available space and pressure drop constraints of the overall I2 S-LWR design.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Reproducible benchmark for the SNAP 8 experimental reactor at operating conditions

This work presents fully reproducible multiphysics benchmark models of the Systems for Nuclear Auxiliary Power (SNAP) 8 Experimental Reactor at operating conditions with coolant flow. Wet experiment (with coolant, at power) validation benchmarks are presented using both deterministic (Serpent-Griffin) and Monte-Carlo (OpenMC-Cardinal) multiphysics frameworks coupled with thermal-hydraulic solvers in MOOSE. Reactivity coefficient measurements including fuel temperature, isothermal temperature, and power coefficients show good agreement with experiments, with discrepancies within experimental uncertainty. Reactivity worth experiments for coolant, samarium, and xenon poisoning are reproduced with differences under 200 pcm. Comparison between Serpent-Griffin and OpenMC-Cardinal frameworks reveal multiphysics coupling introduces positive reactivity effects (100-200 pcm) compared to uniform temperature and density fields at nominal operating conditions. Comparison between Serpent-Griffin and reference Serpent solution shows that power distributions maintain consistent radial and axial peaking behavior. All models, assumptions, thermophysical and thermomechanical properties, and material definitions are thoroughly documented with cited references; model inputs and model generating scripts are stored in the snapReactors GitHub repository.

SNAP↗
DOE OSTI2018

Mn- and N- doped carbon as promising catalysts for oxygen reduction reaction: Theoretical prediction and experimental validation

Development of platinum group metal (PGM)-free as well as iron-free electrocatalysts is imperative to achieve low-cost and long-term durability of polymer electrolyte membrane fuel cells. Here in this paper, we combined computational and experimental studies to investigate the mechanism, activity, and durability of Mn and N co-doped carbon (denoted as Mn-N-C) as promising catalysts for oxygen reduction reaction (ORR) in challenging acid medium. The first-principles density functional theory calculations predict that it is favorable for O 2 to be reduced into H 2 O via four-electron pathway on MnN 4 sites embedded in carbon layer. Using the reaction energies calculated from DFT, microkinetic analysis predicts that the MnN 4 sites could catalyze ORR with a half-wave potential only 60 mV lower than that of Pt (111) and 80 mV lower than that of the FeN 4 sites embedded in carbon layer, assuming the same density of active sites in the catalysts. Motivated by the computational prediction, we synthesized a Mn-N-C catalyst using a polymer (i.e., polyaniline-PANI) hydrogel precursors via a high temperature approach. Structural characterization indicates that atomically dispersed Mn sites coordinated with N are very likely formed in the catalyst. Electrochemical measurements show that the synthesized Mn-N-C catalyst can promote four-electron ORR with a catalytic activity in acids comparable to that of the Fe-N-C catalyst prepared using the same procedure. More importantly, the Mn-N-C catalyst exhibits superior potential cyclic stability, only losing 20 mV after 10000 cycles (0.6 to 1.0 V in O 2 saturated electrolyte). In comparison, the Fe-N-C catalyst would loss 80 mV after only 5000 cycles under the same testing conditions. Our computational and experimental results strongly suggest that the Mn and N co-doped carbon could be promising high-performance catalysts for ORR in acidic medium.

25 ENERGY STORAGE↗
DOE OSTI2014

Combined experimental and numerical evaluation of a prototype nano-PCM enhanced wallboard

In the United States, forty-eight (48) percent of the residential end-use energy consumption is spent on space heating and air conditioning. Reducing envelope-generated heating and cooling loads through application of phase change material (PCM)-enhanced building envelopes can facilitate maximizing the energy efficiency of buildings. Combined experimental testing and numerical modeling of PCM-enhanced envelope components are two important aspects of the evaluation of their energy benefits. An innovative phase change material (nano-PCM) was developed with PCM encapsulated with expanded graphite (interconnected) nanosheets, which is highly conductive for enhanced thermal storage and energy distribution, and is shape-stable for convenient incorporation into lightweight building components. A wall with cellulose cavity insulation and prototype PCM-enhanced interior wallboards was built and tested in a natural exposure test (NET) facility in a hot-humid climate location. The test wall contained PCM wallboards and regular gypsum wallboard, for a side-by-side annual comparison study. Further, numerical modeling of the walls containing the nano-PCM wallboard was performed to determine its actual impact on wall-generated heating and cooling loads. The model was first validated using experimental data, and then used for annual simulations using Typical Meteorological Year (TMY3) weather data. This article presents the measured performance and numerical analysis evaluating the energy-saving potential of the nano-PCM-enhanced wallboard.

finite element analysis↗
DOE OSTI2018

Numerical analysis of experimental studies of methane hydrate dissociation induced by depressurization in a sandy porous medium

Methane Hydrates (MHs) are a promising energy source abundantly available in nature. Understanding the complex processes of MH formation and dissociation is critical for the development of safe and efficient technologies for energy recovery. Many laboratory and numerical studies have investigated these processes using synthesized MH-bearing sediments. A near-universal issue encountered in these studies is the spatial heterogeneous hydrate distribution in the testing apparatus. In the absence of direct observations (e.g. using X-ray computed tomography) coupled with real time production data, the common assumption made in almost all numerical studies is a homogeneous distribution of the various phases. In an earlier study (Yin et al., 2018) that involved the numerical description of a set of experiments on MH-formation in sandy medium using the excess water method, we showed that spatially heterogeneous phase distribution is inevitable and significant. In the present study, we use as a starting point the results and observations at the end of the MH formation and seek to numerically reproduce the laboratory experiments of depressurization-induced dissociation of the spatially-heterogeneous MH distribution. This numerical study faithfully reproduces the geometry of the laboratory apparatus, the initial and boundary conditions of the system, and the parameters of the dissociation stimulus, capturing accurately all stages of the experimental process. Using inverse modelling (history-matching) that minimized deviations between the experimental observations and numerical predictions, we determined the values of all the important flow, thermal, and kinetic parameters that control the system behaviour, which yielded simulation results that were in excellent agreement with the measurements of key monitored variables, i.e. pressure, temperature, cumulative production of gas and water over time. We determined that at the onset of depressurization (when the pressure drop – the driving force of dissociation – is at its maximum), the rate of MH dissociation approaches that of an equilibrium reaction and is limited by the heat transfer from the system surroundings. Furthermore, as the effect of depressurization declines over time, the dissociation reaction becomes kinetically limited despite significant heat inflows from the boundaries, which lead to localized temperature increases in the reactor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

High-Octane Gasoline from Biomass: Experimental, Economic, and Environmental Assessment

Five economically-advantaged biomass feedstocks identified in the United States Department of Energy's 2016 Billion Ton Study were gasified and the syngas was reformed at the bench scale to study the feedstock price-performance relationship. The distribution of reformed syngas compositions, heating values, and yields were similar across the different feedstocks and blends thereof, which ranged from inexpensive residual wastes to more expensive and higher quality biomass, revealing that feedstock performance was mostly insensitive to its price. Custom blended feedstocks produced syngas with characteristics resembling linear combinations of syngas from single-component feedstocks, supporting the ability to customize and predict blended properties based on single-feedstock data. The experimental gasification data informed a techno-economic analysis of specific feedstock costs for producing high-octane gasoline, and the results showed that miscanthus and forest residues were the most cost-effective. A field-to-wheels life-cycle assessment of greenhouse gas emissions showed that forest residues was the most environmentally benign feedstock of those studied. from inexpensive residual wastes to more expensive and higher quality biomass, revealing that feedstock performance was mostly insensitive to its price. Custom blended feedstocks produced syngas with characteristics resembling linear combinations of syngas from single-component feedstocks, supporting the ability to customize and predict blended properties based on single-feedstock data. The experimental gasification data informed a techno-economic analysis of specific feedstock costs for producing high-octane gasoline, and the results showed that miscanthus and forest residues were the most cost-effective. A field-to-wheels life-cycle assessment of greenhouse gas emissions showed that forest residues was the most environmentally benign feedstock of those studied.

09 BIOMASS FUELS↗
DOE OSTI2019

Experimental study and demonstration of pilot-scale oxy-coal combustion at elevated temperatures and pressures

High pressure oxy-fuel firing is a promising next-generation combustion technology for electricity generation, allowing net efficiency improvement compared to traditional oxy-fuel firing systems. Oxy-coal combustion has been extensively investigated at ambient pressure, but limited experimental data is available regarding this combustion method at elevated pressures at pilot or full scale. The study presented here investigates the operational performance of a high pressure, high temperature pilot-scale oxy-fuel combustor. Pulverized Utah bituminous coal in form of coal-water slurry was combusted at pressures up to 14 bar, temperatures up to 1600 °C and firing rates up to 300 kW. Eight different runs were selected for presentation and the measurements include flue gas composition (CO, CO 2 , CH 4 , SO 2 , O 2 ), carbon and sulfur content of fly ash, combustor temperature profile and flame radiation profile. The flame radiation measurements were carried out with a novel narrow beam radiometer which measures local radiant heat flux at a specific location in the combustor. The radiation ranged from 108 to 279 kW/m 2 depending mainly on combustor temperature. Additionally, the temperature significantly impacted the carbon content of fly ash: 2.66% was measured near 1600 °C, while the concentration increased to 36.7% when the temperature was decreased to 1300°C. Furthermore, the successful experimental demonstrations showed that increasing pressure is a viable combustion method and a step towards enhancing the efficiency in oxy-fuel firing based power plants.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Experimental investigation of a reverse osmosis desalination system directly powered by wave energy

Powering desalination processes with renewable energy is a promising solution to address the global issue of water shortage with minimum carbon footprint and environmental impact. Here, we experimentally investigate a sustainable reverse osmosis (RO) desalination system directly powered by wave energy. In this system, seawater is pressurized and pumped to a RO desalination module via a piston pump directly driven by an oscillating surge wave energy converter (OSWEC). An accumulator is adopted on the feed inlet to mitigate the pressure fluctuations under time-varying ocean conditions. Meanwhile, a needle valve on the brine outlet is used to adjust the system pressure and water recovery. A 1:10 scaled model was designed, fabricated, and tested in a wave tank based on the Froude scaling law. Further, the optimal specific water productivity (SWP) obtained in the tank tests with 3.5 g/L feed salinity was 2.23m 3 /kWh, indicating a full-scale specific water productivity of 0.22m 3 /kWh for 35g/L seawater salinity. The influence of needle valve tuning on the specific water productivity was experimentally investigated and analyzed. Under a specific operational condition, tuning this valve improved specific water productivity by about 17% and reduced the system pressure by 24%, thereby avoiding extreme pressure and improving the system’s capability. This pilot study demonstrates that ocean wave energy is a promising source to sustainably power reverse osmosis desalination and provide freshwater water for coastal regions.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

An experimental study of the behavior of a high efficiency residential heat pump in cooling mode with common installation faults imposed

Faults are believed to be common in split system air-conditioner and heat pump systems, due to operating degradation or installation problems. Common faults include improper refrigerant charge, reduced evaporator airflow, liquid line restrictions, and the presence of non-condensable gas. Laboratory tests were used to quantify fault impacts on performance of a heat pump system, and impacts on indicator variables such as refrigerant temperatures and pressures. This paper describes a large set of laboratory tests implemented on a high efficiency heat pump operating in cooling mode. This system uses R-410A refrigerant and has a rotary compressor, TXV, two accumulators, and a compensator. A small number of previous experimental studies have been done previously to study the effects of some operating faults, but none has examined a modern system with these components. The tests were conducted with a range of fault intensities and driving conditions. The results are compared to previous researchers’ experimental results. The system’s performance was found to be quite robust in the presence of faults. The TXV, accumulators, and compensator significantly reduce sensitivity to refrigerant charge and liquid line restriction faults, and other faults to a lesser extent.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Unveiling the mechanism of surface corrugation formation on a quasi free-standing bi-layer graphene via experimental and modeling investigations

Extensive studies have been conducted to accomplish the controls over the formation of surface corrugations on chemical vapor deposited (CVD) graphene. However, the underlying mechanism of the surface corrugation formation on graphene remains elusive, due to the difficulty delineating the growth-induced surface corrugations from wrinkles formed during graphene transfer with the use of a supporting layer casted on top of the sample. Here, in this study, “quasi free-standing” graphene was realized using the weakly-interacting h-BN layer during a wet transfer process to study the surface corrugation formation on graphene. The weak interaction of graphene with the supporting h-BN layer allows for the growth-induced surface corrugations to be released, enabling the investigation of the primary mechanism for the graphene corrugation behavior during the transfer process. The experimental measurements of surface corrugations were conducted using atomic force microscopy (AFM) to reveal that surface corrugations are formed following the graphene’s crystallographic directions. Density functional theory calculations using the projector augmented-wave (PAW) method and Perdew-Burke-Ernzerhof (PBE) exchange correlation functional were also conducted for two models of “atomic-scale ripples” and “nanoscale wrinkles” and showed that all of them are formed along the crystallographic axis of graphene, which is in good agreement with the experimental observations.

36 MATERIALS SCIENCE↗