{"project":{"acronym":"","projectId":93921,"title":"Developing a Solid State Electrolyte for Advanced Lithium Batteries","primaryTaxonomyNodes":[{"taxonomyNodeId":10601,"taxonomyRootId":8816,"parentNodeId":10600,"level":3,"code":"TX03.2.1","title":"Electrochemical: Batteries","definition":"Batteries store and convert chemical energy to electricity.","exampleTechnologies":"High-specific-energy, human-rated advanced secondary chemistries beyond lithium-ion, nanoelectronics, super/ultracapacitors, extreme environment energy storage, flow batteries","hasChildren":false,"hasInteriorContent":true}],"startTrl":2,"currentTrl":3,"endTrl":3,"benefits":"
Batteries are used in almost every type of space technology from satellites and telescopes to the international space station and rovers. Weight, safety, and reliability are of paramount concern in these applications to reduce the cost of launching equipment into space, and to prevent any types of fires or failures. A solid state battery provides firstly numerous safety advantages over traditional lithium ion technologies because it does not contain a flammable liquid electrolyte. A SSE would also allow for high energy density by volume, and if the battery contains lithium metal at the anode the energy density would increase meaning lighter batteries would be required to support equipment.
","description":"Lithium ion batteries currently use an organic electrolyte that is flammable and raises major safety concerns. One method to enable safer and more energy dense batteries is to replace this electrolyte with a solid state material. Before solid state electrolytes (SSEs) can be realized, they much have low resistance and be nonreactive with the anode material: lithium. Traditional SSE materials have reacted with lithium forming a passivation layer called the solid electrolyte interface (SEI) which leads a decrease in efficiency over times. Another key concern is the formation of dendrites (needle-like structures) in the grain boundaries of the SSE formed during repeated cycling of the battery which can lead to early cell failure. The objective of this proposal is to combine experimental and computational methods to investigate a family of crystalline sulfides, Li-argyrodite Li5PS5X where X= Cl, Br, or I to develop a SSE for a lithium battery. Density functional theory calculations will allow for estimated calculations of Li diffusion coefficients to determine conductivity, and will also be used to calculate of binding energies of side reaction products to predict SEI characteristics between the SSE and lithium anode. These computer models will allow for rapid screening of different materials, structures, and geometries to determine what materials will have the largest lithium ion conductivity and what materials should be used at the SSE/lithium interface. All computational screening is verified and guided by experimental data collected through electrochemical characterization and cyclic voltammetry experiments. This proposal seeks to understand structure/property relationships of SSE materials on a fundamental level allowing for more efficient design of safer batteries. Batteries are used in almost every type of space technology from satellites and telescopes to the international space station and rovers. Weight, safety, and reliability are of paramount concern in these applications to reduce the cost of launching equipment into space, and to prevent any types of fires or failures. A solid state battery provides firstly numerous safety advantages over traditional lithium ion technologies because it does not contain a flammable liquid electrolyte. A SSE would also allow for high energy density by volume, and if the battery contains lithium metal at the anode the energy density would increase meaning lighter batteries would be required to support equipment.
","startYear":2017,"startMonth":8,"endYear":2020,"endMonth":12,"statusDescription":"Completed","principalInvestigators":[{"contactId":284811,"canUserEdit":false,"firstName":"Lars","lastName":"Grabow","fullName":"Lars Grabow","fullNameInverted":"Grabow, Lars","primaryEmail":"grabow@uh.edu","publicEmail":false,"nacontact":false}],"programDirectors":[{"contactId":84634,"canUserEdit":false,"firstName":"Claudia","lastName":"Meyer","fullName":"Claudia M Meyer","fullNameInverted":"Meyer, Claudia M","middleInitial":"M","primaryEmail":"claudia.m.meyer@nasa.gov","publicEmail":true,"nacontact":false}],"programExecutives":[{"contactId":84634,"canUserEdit":false,"firstName":"Claudia","lastName":"Meyer","fullName":"Claudia M Meyer","fullNameInverted":"Meyer, Claudia M","middleInitial":"M","primaryEmail":"claudia.m.meyer@nasa.gov","publicEmail":true,"nacontact":false}],"programManagers":[{"contactId":183514,"canUserEdit":false,"firstName":"Hung","lastName":"Nguyen","fullName":"Hung D Nguyen","fullNameInverted":"Nguyen, Hung D","middleInitial":"D","primaryEmail":"hung.d.nguyen@nasa.gov","publicEmail":true,"nacontact":false}],"projectManagers":[{"contactId":231703,"canUserEdit":false,"firstName":"John","lastName":"Lawson","fullName":"John W Lawson","fullNameInverted":"Lawson, John W","middleInitial":"W","primaryEmail":"john.w.lawson@nasa.gov","publicEmail":true,"nacontact":false}],"coInvestigators":[{"contactId":261193,"canUserEdit":false,"firstName":"Karun","lastName":"Kumar Rao","fullName":"Karun Kumar Rao","fullNameInverted":"Kumar Rao, Karun","primaryEmail":"kkumarrao@uh.edu","publicEmail":false,"nacontact":false}],"website":"https://www.nasa.gov/strg#.VQb6T0jJzyE","libraryItems":[],"transitions":[{"transitionId":75337,"projectId":93921,"transitionDate":"2021-07-01","path":"Closed Out","details":"All solid-state batteries provide many safety advantages over traditional lithium-ion batteries by replacing the combustible organic liquid electrolyte with a ceramic solid-state electrolyte (SSE). As such, these batteries are a promising candidate for aerospace and aviation applications where traditional batteries would fail under the extreme environment. However, the ionic conductivity in these SSEs is often several orders of magnitude lower than in their liquid counterparts. First-principles (i.e., with density functional theory, or DFT) molecular dynamics (MD) is an established approach to calculate and study ionic conductivity, but is limited in the number and type of materials that can be simulated due to the high computational cost. To this end, we leverage advanced machine learning (ML) algorithms to more efficiently calculate ionic conductivity and optimize material composition.
To accelerate the calculation of forces and energies in MD, we train an artificial neural network force field, which scales linearly and enables the calculation of ionic conductivity at experimentally relevant scales. However, predicting a material’s ionic conductivity directly from its crystal structure is limited by data availability, incomplete material descriptors, and the inability of models to extrapolate to physically relevant conditions or new materials. By using a partial least squares algorithm with valence electronic density as an input, we identify and quantify the BCC anion substructure and interstitial density as effective physical descriptors. Additional machine learning models trained to predict the lithium probability density circumvent training limitations and highlight the importance of property representation in model performance. Our novel 3d material segmentation network provides both quantitative and qualitative insight on the topology of diffusion pathways to accelerate SSE design. Using these models, we identified several new promising classes of solid-state electrolyte candidates to have conductivities greater than 16 mS/cm as verified by DFT-MD simulations.
The methods and outcomes developed over the course of this fellowship generalize to other solid-state systems for materials needed in NASA missions. The proposed combinations of first principles simulation data with ML models will greatly accelerate the rate of materials design and discovery, and can automate calculating structure-property relationships for other applications with high accuracy and without sacrificing interpretability in many aerospace and aviation applications.
","infoText":"Closed out","infoTextExtra":"","dateText":"July 2021"}],"responsibleMd":{"acronym":"STMD","canUserEdit":false,"city":"","external":false,"linkCount":0,"organizationId":4875,"organizationName":"Space Technology Mission Directorate","organizationType":"NASA_Mission_Directorate","naorganization":false,"organizationTypePretty":"NASA Mission Directorate"},"program":{"acronym":"STRG","active":true,"description":"\tThe Space Technology Research Grants Program will accelerate the development of "push" technologies to support the future space science and exploration needs of NASA, other government agencies and the commercial space sector. Innovative efforts with high risk and high payoff will be encouraged. The program is composed of two competitively awarded components.
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