{"id":1343,"date":"2024-02-09T22:40:18","date_gmt":"2024-02-09T22:40:18","guid":{"rendered":"https:\/\/tickle1stg.wpenginepowered.com\/mse\/?page_id=1343"},"modified":"2025-10-28T15:40:38","modified_gmt":"2025-10-28T19:40:38","slug":"computational-materials-science-machine-learning","status":"publish","type":"page","link":"https:\/\/tickle.utk.edu\/mse\/research\/computational-materials-science-machine-learning\/","title":{"rendered":"Computational Materials Science &amp; Machine Learning"},"content":{"rendered":"<p><img decoding=\"async\" class=\"aligncenter size-full wp-image-1354\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2024\/05\/EngineeringIAMM.jpg\" alt=\"MSE class led by Mahshid Ahmadi\" \/><\/p>\n<div class=\"spacer\"><\/div>\n<h2>Computational Materials Science<\/h2>\n<p>Dive into the virtual world where materials are designed and tested using powerful computers. Computational materials science is the frontier of predicting and simulating the properties of materials using quantum mechanics, thermodynamics, and kinetics, enabling us to explore new realms of materials innovation without setting foot in a lab. This field is perfect for those who want to merge theoretical knowledge with practical applications to revolutionize how we create and use materials.<\/p>\n<h3 class=\"orange-mark\">Participating Faculty<\/h3>\n<p style=\"margin-bottom: 30px\">We have several faculty who work in computational materials science. Explore their research interests and their profiles below.<\/p>\n<p><!-- Researcher Row --><\/p>\n<div class=\"researcher-row\">\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"profileImage alignnone wp-image-484 size-full\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2023\/10\/Gao-Yanfei.jpg\" alt=\"Yanfei Gao\" width=\"400\" height=\"600\" srcset=\"https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2023\/10\/Gao-Yanfei.jpg 400w, https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2023\/10\/Gao-Yanfei-200x300.jpg 200w\" sizes=\"auto, (max-width: 400px) 100vw, 400px\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">Yanfei Gao<\/h3>\n<p>Professor &amp; Associate Department Head<br \/>\n<a href=\"\/mse\/faculty\/yanfei-gao\/\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Analytical and computational mechanics of materials; small scale mechanical behavior; failure of advanced structural materials; thin film heterostructures; contact and friction.<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone wp-image-1469 size-full\" src=\"https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2024\/03\/Keffer.jpg\" alt=\"David Keffer\" width=\"400\" height=\"601\" srcset=\"https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2024\/03\/Keffer.jpg 400w, https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2024\/03\/Keffer-200x300.jpg 200w\" sizes=\"auto, (max-width: 400px) 100vw, 400px\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">David Keffer<\/h3>\n<p>Professor<br \/>\n<a href=\"\/mse\/faculty\/david-keffer\/\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Multi-Scale materials modeling; advanced Materials for renewable energy systems; computational interpretation of X-ray &amp; neutron scattering experiments; classical molecular dynamics simulation; density functional theory; sustainable energy, structure\/property relationships in nanostructured materials; coarse-Grained Modeling of polymers.<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"profileImage alignnone wp-image-1605 size-full\" src=\"https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2024\/09\/Haixuan-Xu.jpg\" alt=\"Headshot of Haixuan Xu\" width=\"400\" height=\"600\" srcset=\"https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2024\/09\/Haixuan-Xu.jpg 400w, https:\/\/tickle.utk.edu\/mse\/wp-content\/uploads\/sites\/2\/2024\/09\/Haixuan-Xu-200x300.jpg 200w\" sizes=\"auto, (max-width: 400px) 100vw, 400px\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">Haixuan Xu<\/h3>\n<p>Professor<br \/>\n<a href=\"\/mse\/faculty\/haixuan-xu\/\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Computational Materials Science; density Functional Theory and Atomistic Simulations; defect interaction and radiation effects; deformation mechanism and electronic\/magnetic effects on mechanical properties of structural alloys; electromagnetic coupling and flexoelectric effects; materials for neuromorphic computing; mesoscale computational methods.<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<\/div>\n<p><!-- End Researcher Row --><\/p>\n<div class=\"HRule\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone wp-image-749 size-full\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2024\/04\/HR.png\" alt=\"\" width=\"200\" height=\"50\" \/><\/div>\n<h2>Machine Learning<\/h2>\n<p>The intersection of machine learning and materials science is an exciting new domain where big data and predictive algorithms can lead to discovering new materials and optimizing their properties. For those intrigued by the idea of artificial intelligence accelerating the pace of materials discovery and eager to harness the power of data in shaping the future of materials, this field offers endless opportunities.<\/p>\n<h3 class=\"orange-mark\">Participating Faculty<\/h3>\n<p style=\"margin-bottom: 30px\">We have several faculty who work in computational materials science. Explore their research interests and their profiles below.<\/p>\n<p><!-- Researcher Row --><\/p>\n<div class=\"researcher-row\">\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"profileImage alignnone wp-image-484 size-full\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2023\/09\/AhmadiMahshid.jpg\" alt=\"Mahshid Ahmadi\" width=\"400\" height=\"600\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">Mahshid Ahmadi<\/h3>\n<p>Associate Professor<br \/>\n<a href=\"\/mse\/faculty\/mahshid-ahmadi\/\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Dynamic materials and devices; synthesis and development of solution processable hybrid materials; electronic and ionic transport in semiconductors; probing time-resolved dynamics; and development of novel materials for high energy radiation sensors<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"profileImage alignnone wp-image-484 size-full\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2025\/08\/asle-zaeem.jpg\" alt=\"Mohsen Asle Zaeem\" width=\"400\" height=\"600\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">Mohsen Asle Zaeem<\/h3>\n<p>Department Head and Cook Eversole Endowed Professor<br \/>\n<a href=\"\/mse\/faculty\/mohsen-asle-zaeem\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Computational Materials Science; Computational Mechanics; Process\u2013structure\u2013property relationships; High-performance alloys and ceramics<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"profileImage alignnone size-full\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2023\/10\/Duscher-Gerd.jpg\" alt=\"Gerd Duscher\" width=\"400\" height=\"600\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">Gerd Duscher<\/h3>\n<p>Professor<br \/>\n<a href=\"\/mse\/faculty\/gerd-duscher\/\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Electrical activity at interfaces and crystal defects; atomic and electronic structure at interfaces; atomic resolution Z-contrast imaging; atomic resolution electron energy-loss spectroscopy; and atomic structure calculations with density functional theory.<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<\/div>\n<p><!-- End Researcher Row --><\/p>\n<p><!-- Researcher Row --><\/p>\n<div class=\"researcher-row\">\n<p><!-- Faculty Profile --><\/p>\n<div class=\"one-third column\">\n<div class=\"researchProfile\"><img loading=\"lazy\" decoding=\"async\" class=\"profileImage alignnone wp-image-484 size-full\" src=\"\/mse\/wp-content\/uploads\/sites\/2\/2023\/10\/kalinin.jpg\" alt=\"Sergei Kalinin\" width=\"400\" height=\"600\" \/><\/div>\n<div class=\"profilePageCard researchProfileCard\">\n<h3 class=\"quietHeading\">Sergei Kalinin<\/h3>\n<p>Weston Fulton Professor<br \/>\n<a href=\"\/mse\/faculty\/sergei-kalinin\/\">Profile<\/a><\/p>\n<hr \/>\n<h3 class=\"quietHeading\">Research Areas<\/h3>\n<p>Direct atomic fabrication by electron beams and scanning probes; ferroelectrics, memristors, and information technology materials; and scanning Probe Microscopy<\/p>\n<\/div>\n<\/div>\n<p><!-- End Faculty Profile --><\/p>\n<\/div>\n<p><!-- End Researcher Row --><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Computational Materials Science Dive into the virtual world where materials are designed and tested using powerful computers. Computational materials science [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":13,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"template-wide.php","meta":{"inline_featured_image":false,"footnotes":""},"class_list":["post-1343","page","type-page","status-publish","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.2 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Computational Materials Science &amp; Machine Learning - Materials Science and Engineering<\/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:\/\/tickle.utk.edu\/mse\/research\/computational-materials-science-machine-learning\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Computational Materials Science &amp; Machine Learning - Materials Science and Engineering\" \/>\n<meta property=\"og:description\" content=\"Computational Materials Science Dive into the virtual world where materials are designed and tested using powerful computers. 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