[{"_id":"project:6443","_type":"project","abstract":{"en":"This proposal aims towards extending the understanding of the fundamental mechanisms driving the ionic conductivity in solid-state electrolyte (SSE) materials. The development of novel cost-efficient multiscale modelling strategies allow studies of systematical tuning of materials in a high-throughput manner in order to identify and optimize mechanisms promoting the ionic diffusion. This insight will provide the guidelines necessary to engineer materials in a true computationally driven design manner.This project will be carried out over 4 years by myself and a PhD student to be recruited within the Structural Chemistry programme at Uppsala University and in close collaboration with  Ångström Advanced Battery Centre. This multiscale-modeling approach I am proposing is driven by a novel coarse-graining procedure based on a unique Transition state search algorithm. The algorithm produces a lattice model from the free-energy scalar field experienced by an ion in the material retrieved from a single-point DFT calculation through topological based analysis. Testing the limits and improving our models will be an important part of this project and experiments will be crucial for validation.From a practical point the major challenge is to develop the methodologies to sufficiently accurately predict the conductivity of material without performing costly MD simulations. From a scientific point, understanding the mechanisms driving ion conduction in SSEs will be a major breakthrough."},"project_id":"2019-05366_VR","identifier_short":"2019-05366","dates":{"start_date":"2020-01-01","end_date":"2023-12-31"},"organizations":[{"funding":[{"_id":2,"id":"202100-5208","sv":"Vetenskapsrådet","en":"Swedish Research Council"}]},{"coordinating":[{"_id":978,"id":"202100-2932","sv":"Uppsala universitet","en":"Uppsala University"}]}],"people":[{"project_leaders":[{"_id":"authority-person:85678","orcid":"0000-0002-0323-0210","name":"Mace, Amber","role":"principal_investigator","affiliation":[{"_id":978,"id":"202100-2932","sv":"Uppsala universitet","en":"Uppsala University"}]}]},{"other_personnel":[]}],"tags":[{"_id":11530,"id":"10402","sv":"Fysikalisk kemi","en":"Physical Chemistry"}],"titles":{"sv":"Högkapacitets screening som verktyg för att indentifiera och förstå fasta tillståndets jonledare","en":"High-throughput screening towards identifying and understanding solid-state ionic conductors"},"total_funding":"3360000","type_of_awards":{"sv":"Bidrag för anställning eller stipendier","en":"Grant for employment or scholarship"},"publications":[{"id":"diva2:2025963","type":"article-journal","status":"Published","issued":{"date-parts":[[2025]]},"title":"Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids","language":"eng","author":[{"family":"Gustafsson","given":"Hannes","localId":"hangu440","affiliation":[{"id":"10051","name":"Uppsala universitet, Strukturkemi"}]},{"family":"Schwarz","given":"Fabian","ORCID":"0000-0002-6798-3182","localId":"fabsc549","affiliation":[{"id":"10051","name":"Uppsala universitet, Strukturkemi"}]},{"family":"Smolders","given":"Thijs J. A. M.","ORCID":"0000-0002-0750-0126","affiliation":[{"id":"9917","name":"Uppsala universitet, Institutionen för kemi - Ångström"}]},{"family":"Barthel","given":"Senja","affiliation":[{"name":"Vrije Univ Amsterdam, Dept Math, NL-1081 HV Amsterdam, Netherlands."}]},{"family":"Mace","given":"Amber","ORCID":"0000-0002-0323-0210","localId":"ambma578","affiliation":[{"id":"10051","name":"Uppsala universitet, Strukturkemi"}]}],"abstract":"We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by using single-point DFT calculations. To drastically reduce the number of single-point DFT calculations, symmetry, interpolation, and exclusion of high-energy regions are employed. This approach is tested on a large data set of solid-state Li-ion conductors, for which the interpolation and high-energy exclusion are optimized to balance computational efficiency and accuracy of the obtained diffusion properties. Furthermore, the developed workflow is validated by comparison with ab initio molecular dynamics (AIMD) simulations on a set of known Li-ion superconducting materials.","DOI":"10.1021/acs.jctc.5c00891","PMID":"40902034","NBN":"urn:nbn:se:uu:diva-574136","issue":"18","volume":"21","page":"8669-8682","container-title":"Journal of Chemical Theory and Computation","ISSN":"1549-9626","publisher":"American Ceramic Society","published":[{"raw":"2026-01-08T11:17:48.267+01:00"}],"created":[{"raw":"2026-01-08T11:17:48.337+01:00"}],"updated":[{"raw":"2026-04-24T01:21:50.334+02:00"}],"URL":"https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-574136"},{"id":"diva2:1957735","type":"review","status":"Published","issued":{"date-parts":[[2024]]},"title":"Understanding Mobile Particles in Solid-State Materials : From the Perspective of Potential Energy Surfaces","language":"eng","author":[{"family":"Schwarz","given":"Fabian","ORCID":"0000-0002-6798-3182","localId":"fabsc549","affiliation":[{"id":"10051","name":"Uppsala universitet, Strukturkemi"}]},{"family":"Barthel","given":"Senja","ORCID":"0000-0002-9175-5067","affiliation":[{"name":"Vrije Univ, Dept Math, NL-1081 HV Amsterdam, Netherlands."}]},{"family":"Mace","given":"Amber","ORCID":"0000-0002-0323-0210","localId":"ambma578","affiliation":[{"id":"10051","name":"Uppsala universitet, Strukturkemi"}]}],"abstract":"The structure and dynamics of a material are essentially determined by the complex combination of potential energy landscapes experienced by the individual atoms in the system. In turn, valuable information on the properties of the material is encoded in the shapes of the potential energy landscape. For example, configurations of particles within a solid are determined by the shapes and presence of energetic basins, and the self-diffusion of mobile particles is defined by the geometry of how these energetic basins are connected to form paths. Understanding diffusion processes in solids at the atomistic scale is crucial for many important applications such as predicting Li-ion conduction through a solid-state battery cell or membranes for separation processes including carbon capture and water purification. While modeling can facilitate such understanding, there are still many challenges to overcome in terms of reaching relevant length and time scales that capture the complexity of the material. In this Perspective, we will discuss state-of-the-art modeling methods for mass transport inside a solid-state material and how they relate to the geometry of the potential energy landscape. We believe that approaching diffusion from a geometrical standpoint offers great promise in advancing modeling methodologies while yielding a better understanding of the structure-dynamic properties relationship and rate-limiting processes.","DOI":"10.1021/acs.chemmater.4c01822","ScopusId":"2-s2.0-85210312748","NBN":"urn:nbn:se:uu:diva-556129","issue":"23","volume":"36","page":"11359-11376","container-title":"Chemistry of Materials","ISSN":"1520-5002","publisher":"American Chemical Society (ACS)","published":[{"raw":"2025-05-12T14:30:21.615+02:00"}],"created":[{"raw":"2025-05-12T14:30:21.684+02:00"}],"updated":[{"raw":"2025-05-12T14:30:21.615+02:00"}],"URL":"https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-556129"}],"links":[{"type":"pid","link":"https://uu.diva-portal.org/smash/api/project/swecris/project:6443"}]}]