{"id":8766,"date":"2020-01-14T09:14:24","date_gmt":"2020-01-14T09:14:24","guid":{"rendered":"https:\/\/senngroup.com\/?p=8766"},"modified":"2020-01-17T09:22:19","modified_gmt":"2020-01-17T09:22:19","slug":"tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite","status":"publish","type":"post","link":"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/","title":{"rendered":"Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite"},"content":{"rendered":"<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.chemmater.9b04512\">Chris Ablitt, Harriet McCay, Sarah Craddock, Lauren Cooper, Emily Reynolds, Arash A. Mostofi, Nicholas C. Bristowe, Claire A. Murray, and Mark S. Senn. Chem. Mater. 2020, 32, 1, 605-610.<\/a><\/p>\n<p>By tuning the tolerance factor, t, of the Ruddlesden&#8211;Popper oxide Ca2MnO4 through isovalent substitutions, we show that the uniaxial coefficient of linear thermal expansion (CLTE) of these systems can be systematically changed through large negative to positive values. High-resolution X-ray diffraction measurements show that the magnitude of uniaxial negative thermal expansion (NTE) increases as t decreases across the stability window of the NTE phase. Transitions to phases with positive thermal expansion (PTE) are found to occur at both the high-t and low-t limits of stability. First-principles calculations demonstrate that reducing t enhances the contribution to thermal expansion from the lowest frequency phonons, which have the character of octahedral tilts and have negative mode Gruneisen parameter components along the NTE axis. By tuning t to the lower edge of the NTE phase stability window, we are hence able to maximise the amplitudes of these vibrations and thereby maximise NTE with a CLTE of -8.1 ppm K at 125 K. We also illustrate, at the other end of the phase diagram, that an enhancement in compliance of these materials associated with the rotational instability provides another mechanism by which NTE could be yet further enhanced in this and related systems.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Chris Ablitt, Harriet McCay, Sarah Craddock, Lauren Cooper, Emily Reynolds, Arash A. Mostofi, Nicholas C. Bristowe, Claire A. Murray, and Mark S. Senn. Chem. Mater. 2020, 32, 1, 605-610. By<br \/><a href=\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\" class=\"more\">Read more<\/a><\/p>\n","protected":false},"author":2,"featured_media":8767,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":"","_links_to":"","_links_to_target":""},"categories":[67,64],"tags":[],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v22.4 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite - SENN GROUP<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite - SENN GROUP\" \/>\n<meta property=\"og:description\" content=\"Chris Ablitt, Harriet McCay, Sarah Craddock, Lauren Cooper, Emily Reynolds, Arash A. Mostofi, Nicholas C. Bristowe, Claire A. Murray, and Mark S. Senn. Chem. Mater. 2020, 32, 1, 605-610. ByRead more\" \/>\n<meta property=\"og:url\" content=\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\" \/>\n<meta property=\"og:site_name\" content=\"SENN GROUP\" \/>\n<meta property=\"article:published_time\" content=\"2020-01-14T09:14:24+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2020-01-17T09:22:19+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/senngroup.com\/wp-content\/uploads\/2020\/01\/Abblit_chemMat.png\" \/>\n\t<meta property=\"og:image:width\" content=\"2344\" \/>\n\t<meta property=\"og:image:height\" content=\"1117\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"author\" content=\"Mark\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Mark\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\"},\"author\":{\"name\":\"Mark\",\"@id\":\"https:\/\/senngroup.com\/#\/schema\/person\/56efbdd98406e419d0c1fb8d15561eda\"},\"headline\":\"Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite\",\"datePublished\":\"2020-01-14T09:14:24+00:00\",\"dateModified\":\"2020-01-17T09:22:19+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\"},\"wordCount\":236,\"commentCount\":0,\"publisher\":{\"@id\":\"https:\/\/senngroup.com\/#organization\"},\"image\":{\"@id\":\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/senngroup.com\/wp-content\/uploads\/2020\/01\/Abblit_chemMat.png\",\"articleSection\":[\"Ablitt\",\"Publications\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\",\"url\":\"https:\/\/senngroup.com\/tolerance-factor-control-of-uniaxial-negative-thermal-expansion-in-a-layered-perovskite\/\",\"name\":\"Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite - 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