{"corpus_id":103880201,"paper_sha":"75b77b580b2396cb759ee4ab4578d341c2fa9c4b","doi":"10.1016/J.IJMECSCI.2018.05.040","arxiv_id":null,"pmid":null,"pmcid":null,"mag_id":2804811594,"dblp_id":null,"acl_id":null,"title":"A phase-field model integrating reaction-diffusion kinetics and elasto-plastic deformation with application to lithiated selenium-doped germanium electrodes","year":2018,"publication_date":"2018-08-01","venue":"International Journal of Mechanical Sciences","journal":{"name":"International Journal of Mechanical Sciences","pages":null,"volume":null},"journal_issn":null,"journal_title":null,"publication_types":[],"pubmed_pub_types":null,"s2_fields_of_study":["Materials Science","Engineering"],"reference_count":81,"citation_count":25,"influential_citation_count":1,"is_open_access":true,"arxiv_categories":null,"arxiv_license":null,"arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":1,"s2_open_access_pdf_url":"http://manuscript.elsevier.com/S0020740318300559/pdf/S0020740318300559.pdf","s2_open_access_landing_url":"https://www.semanticscholar.org/paper/75b77b580b2396cb759ee4ab4578d341c2fa9c4b","s2_open_access_license":"publisher-specific-oa","s2_open_access_status":"BRONZE","pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"Abstract Recent experiments revealed micrometer (µm)-sized selenium (Se)-doped germanium (Ge) particles forming a network of inactive phase (Li–Ge–Se) bring superior performance in cycling stability and capacity over un-doped Ge particles. Therefore, based on two states of Li (one for diffusion and another for alloyed reaction), a phase-field model (PFM) is developed incorporating both chemical reaction and Li diffusion to investigate remaining elusive underpinning mechanism. The reaction-diffusion PFM enables us to directly determine the conditions under which the lithiation process is diffusion- and/or reaction-controlled. Moreover, coupling the elasto-plastic deformation, the model allows us to investigate the role of the inactive phase in morphology and stress variation of Se-doped Ge electrode upon lithiation. The numerical results reveal that the tensile hoop stress at the surface of the particles is significantly suppressed due to softness of the inactive Li–Ge–Se phase, in line with the experimental observation of surface fracture-free behavior. Further, we find that the soft Li–Ge–Se phase reduces a compressive mean stress at the reaction front, thus alleviating the stress retardation effect on the lithiation kinetics.","claims":[{"public_id":"cl_7f4bc139c1eb76bf4ac1717465a9cb6d","status":"active","text":"A reaction-diffusion phase-field model can identify lithiation regimes that are diffusion-controlled, reaction-controlled, or coupled diffusion-and-reaction-controlled.","confidence":0.97,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_7f4bc139c1eb76bf4ac1717465a9cb6d"},{"public_id":"cl_e69d96c36078d3d908c71293ab5d0518","status":"active","text":"Coupling elasto-plastic deformation to the model enables analysis of how the inactive phase affects particle morphology and stress evolution during lithiation.","confidence":0.93,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_e69d96c36078d3d908c71293ab5d0518"},{"public_id":"cl_ca486341a819aed058217d3b813d6906","status":"active","text":"The soft Li–Ge–Se phase reduces compressive mean stress at the reaction front and thereby alleviates stress retardation of lithiation kinetics.","confidence":0.95,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_ca486341a819aed058217d3b813d6906"},{"public_id":"cl_c5517237b9c7054e6c44b452ebf45361","status":"active","text":"The soft inactive Li–Ge–Se phase significantly suppresses tensile hoop stress at the particle surface, consistent with the observed fracture-free surface behavior.","confidence":0.96,"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_c5517237b9c7054e6c44b452ebf45361"}],"concepts":[{"public_id":"co_097c607f994792360f9ac744be886d3c","status":"active","name":"tensile hoop stress","description":"Circumferential tensile stress at the surface of a particle.","types":["stress"],"aliases":["hoop stress"],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_097c607f994792360f9ac744be886d3c"},{"public_id":"co_124a2c18a95d48d1a75537f2eaf15bac","status":"active","name":"reaction-controlled lithiation","description":"A lithiation regime in which the reaction step limits the overall rate.","types":["process regime"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_124a2c18a95d48d1a75537f2eaf15bac"},{"public_id":"co_14ed070e473df15393cfd3d4ff4ef1a1","status":"active","name":"compressive mean stress","description":"The average compressive stress acting near the reaction front.","types":["stress"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_14ed070e473df15393cfd3d4ff4ef1a1"},{"public_id":"co_3978a3b4173d1e8bf054cc61e63bdc21","status":"active","name":"surface fracture-free behavior","description":"Observed absence of surface cracking or fracture during lithiation.","types":["observation"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_3978a3b4173d1e8bf054cc61e63bdc21"},{"public_id":"co_40f7f613009bbfafa2f7dc132a8f2c56","status":"active","name":"inactive Li–Ge–Se phase","description":"A lithium-germanium-selenium phase that does not participate in the main active reaction and is present as a soft network phase.","types":["material phase"],"aliases":["Li–Ge–Se phase","inactive phase"],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_40f7f613009bbfafa2f7dc132a8f2c56"},{"public_id":"co_554a0409f4173ba9d8912f1db523b6e2","status":"active","name":"lithiation process","description":"The process of lithium incorporation into the Ge-based electrode material.","types":["process"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_554a0409f4173ba9d8912f1db523b6e2"},{"public_id":"co_6d3faef37b1ee72e98ba8e3ae5138825","status":"active","name":"lithiation kinetics","description":"The rate and time evolution of lithium insertion into the electrode.","types":["process"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_6d3faef37b1ee72e98ba8e3ae5138825"},{"public_id":"co_7ed65cde59fedc114868e263ba493a6a","status":"active","name":"elasto-plastic deformation","description":"Mechanical deformation behavior that includes both elastic and plastic strain responses.","types":["mechanical model"],"aliases":[],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_7ed65cde59fedc114868e263ba493a6a"},{"public_id":"co_91504dba60dd86832e183f475b468e63","status":"active","name":"lithiated selenium-doped germanium electrodes","description":"Germanium electrode particles doped with selenium and studied under lithiation.","types":["electrode material"],"aliases":["Se-doped Ge electrodes","Se-doped germanium electrodes"],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_91504dba60dd86832e183f475b468e63"},{"public_id":"co_c6affa0b653be6f7fd2ce4c44a73d7ce","status":"active","name":"reaction-diffusion phase-field model","description":"A phase-field modeling framework that combines chemical reaction and diffusion kinetics to simulate lithiation behavior.","types":["method"],"aliases":["reaction-diffusion PFM","PFM"],"contributors":[{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["extraction"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_c6affa0b653be6f7fd2ce4c44a73d7ce"}],"external_ids":{"DOI":"10.1016/J.IJMECSCI.2018.05.040","ArXiv":null,"PubMed":null,"PubMedCentral":null,"MAG":2804811594,"DBLP":null,"ACL":null},"open_access":{"is_open_access":true,"pdf_url":"http://manuscript.elsevier.com/S0020740318300559/pdf/S0020740318300559.pdf","landing_url":"https://www.semanticscholar.org/paper/75b77b580b2396cb759ee4ab4578d341c2fa9c4b","source":"semantic_scholar","pdf_url_source":"semantic_scholar_open_access_pdf","license":"publisher-specific-oa","status":"BRONZE","reason":null},"reference_availability":{"status":"available","references_indexed":true,"full_text_available":false,"full_text_source":null,"count_basis":"semantic_scholar_metadata","extraction_status":"not_applicable","reason":null},"source":{"provider":"episteme2","base_corpus":"semantic_scholar_dump","freshness_mode":"unknown","basis":["semantic_scholar_metadata","postgres_metadata"],"limits":["paper metadata is based on indexed upstream scholarly datasets","claims and concepts are available only for extracted papers","absence of claims or concepts means no extracted graph data is available in this response"],"status":"available","degraded":false,"degraded_reasons":[],"diagnostics":{"status":"available","degraded":false,"degraded_reasons":[],"metadata_status":"available","graph_status":"available","abstract_status":"available"},"source_flags":1},"paper_id":634837,"paper_uid":"366be62c-725a-4fd9-af31-355e2c94439d","canonical_identity":{"paper_id":634837,"paper_uid":"366be62c-725a-4fd9-af31-355e2c94439d","identity_status":"available","lookup_basis":"semantic_scholar_external_id","compatibility_path":"corpus_id"},"url":"https://sah.borca.ai/papers/103880201"}