{"id":132,"date":"2015-03-02T17:42:02","date_gmt":"2015-03-02T17:42:02","guid":{"rendered":"http:\/\/blogs.brown.edu\/qhong\/?page_id=132"},"modified":"2023-10-05T16:21:42","modified_gmt":"2023-10-05T23:21:42","slug":"research","status":"publish","type":"page","link":"https:\/\/faculty.engineering.asu.edu\/hong\/research\/","title":{"rendered":"Research"},"content":{"rendered":"<div class=\"wp-bootstrap-blocks-container container mb-2\">\n\t\n\n<h2 class=\"wp-block-heading\">Research Projects<\/h2>\n\n<!-- MURI -->\n\n<h3 class=\"wp-block-heading\">Emergent refractory behaviors in earth and extraterrestrial materials (DOD ARO MURI)<\/h3>\n\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-4\">\n\t\t\t\n\n<figure class=\"wp-block-image size-full\"><img decoding=\"async\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2023\/10\/mark_55957_change_lower_part_to_materials_science_physics_chemi_5e541c53-1361-418c-8083-a89ab212c626.png\" alt=\"\" class=\"wp-image-181\"\/><\/figure>\n\n\t<\/div>\n\n\n<div class=\"col-12 col-md-8\">\n\t\t\t\n\n<ul class=\"uds-list wp-block-list\">\n\n<li>SLUSCHI package, DFT\n<ul>\n  <li>High temperature crystal structure prediction<\/li>\n  <li>Melting temperature<\/li>\n  <li>Fusion enthalpy &amp; entropy<\/li>\n<\/ul>\n<\/li>\n\n\n<li>MAPP framework, deep learning\n<ul>\n  <li>Melting temperature<\/li>\n  <li>Thermal expansion<\/li>\n  <li>Thermal conductivity<\/li>\n<\/ul>\n<\/li>\n\n<\/ul>\n\n\t<\/div>\n\n<\/div>\n\n<!-- Earthshot -->\n\n<h3 class=\"wp-block-heading\">Fundamental studies of hydrogen arc plasmas for high-efficiency and carbon-free steelmaking (DOE Earthshots) <\/h3>\n\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-4\">\n\t\t\t\n\n<figure class=\"wp-block-image size-full\"><img decoding=\"async\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2023\/10\/mark_55957_clear_blue_sky_futuristic_city_and_green_trees_in_fa_b9e8cd3b-1c4d-454c-8c7b-33d3bf9e7038.png\" alt=\"\" class=\"wp-image-181\"\/><\/figure>\n\n\t<\/div>\n\n\n<div class=\"col-12 col-md-8\">\n\t\t\t\n\n<ul class=\"uds-list wp-block-list\">\n\n<li>SLUSCHI package, DFT\n<ul>\n  <li>Diffusion coefficient<\/li>\n  <li>Free energy of liquids<\/li>\n  <li>Melting temperature<\/li>\n<\/ul>\n<\/li>\n\n\n<li>MAPP framework, deep learning\n<ul>\n  <li>Melting temperature<\/li>\n  <li>CALPHAD model parameters<\/li>\n<\/ul>\n<\/li>\n\n<\/ul>\n\n\t<\/div>\n\n<\/div>\n\n<!-- NSF high temp rare earth -->\n\n<h3 class=\"wp-block-heading\">Rare earth materials under extreme conditions (NSF) <\/h3>\n\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-4\">\n\t\t\t\n\n<figure class=\"wp-block-image size-full\"><img decoding=\"async\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2023\/10\/mark_55957_computational_and_experimental_study_of_rare_earth_e_854f1395-f650-4dc0-934c-feb0b616eda0.png\" alt=\"\" class=\"wp-image-181\"\/><\/figure>\n\n\t<\/div>\n\n\n<div class=\"col-12 col-md-8\">\n\t\t\t\n\n<ul class=\"uds-list wp-block-list\">\n\n<li>SLUSCHI package, DFT\n<ul>\n  <li>Reaction free energy<\/li>\n  <li>Phase stability<\/li>\n  <li>Diffusion coefficient<\/li>\n<\/ul>\n<\/li>\n\n\n<li>MAPP framework, deep learning\n<ul>\n  <li>Melting temperature<\/li>\n  <li>Volume<\/li>\n<\/ul>\n<\/li>\n\n<\/ul>\n\n\t<\/div>\n\n<\/div>\n\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-6\">\n\t\t\t\n\n<h2 class=\"wp-block-heading\">Small-cell Coexistence Method<\/h2>\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"384\" height=\"384\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2015\/02\/Ta_16_duplicates_small_fast.gif\" alt=\"\" class=\"wp-image-181\"\/><\/figure>\n\n\t<\/div>\n\n\n<div class=\"col-12 col-md-6\">\n\t\t\t\n\n<p><br><br><br>This movie (~1MB) shows the evolution of 16 duplicated cells with 108 Ta atoms at 3100 K. In terms of atomic configurations, solids display periodic patterns, while liquids do not. Liquids also have higher energy\/enthalpies than solids. MDs start from half-and-half coexistence. All duplicates end in pure phases (either a solid or a liquid) in 6 picoseconds.<\/p>\n\n\n<ul class=\"uds-list wp-block-list\">\n\n<li>System size is <em>small<\/em> (around 100 atoms).<\/li>\n\n\n<li>Start from half-and-half solid-liquid coexistence.<\/li>\n\n\n<li>Coexistence is <em>not<\/em> stable. It ends in a single phase.<\/li>\n\n\n<li>MD trajectory is <em>short<\/em>.<\/li>\n\n\n<li>Run multiple MD (<em>NPT<\/em>) duplicates to evaluate the probability distribution of the solid and the liquid <em>N<sub>liquid<\/sub>\/N<sub>solid<\/sub><\/em>.<\/li>\n\n\n<li>Infer the melting temperature based on the probability.<\/li>\n\n<\/ul>\n\n\t<\/div>\n\n<\/div>\n\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-6\">\n\t\t\t\n\n<figure class=\"wp-block-image\"><a href=\"http:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2015\/03\/fit.gif\"><img decoding=\"async\" src=\"http:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2015\/03\/fit.gif\" alt=\"fit\" class=\"wp-image-185\"\/><\/a><\/figure>\n\n\t<\/div>\n\n\n<div class=\"col-12 col-md-6\">\n\t\t\t\n\n<p>Run <em>NPT<\/em> MDs at several temperatures and fit a melting point according to the following relations.<\/p>\n\n\n<figure class=\"wp-block-image\"><a href=\"http:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2015\/03\/equations.png\"><img loading=\"lazy\" decoding=\"async\" width=\"347\" height=\"216\" src=\"http:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2015\/03\/equations.png\" alt=\"equations\" class=\"wp-image-189\"\/><\/a><\/figure>\n\n\t<\/div>\n\n<\/div>\n\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-6\">\n\t\t\t\n\n<h2 class=\"wp-block-heading\">Particle Insertion Method<\/h2>\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"347\" height=\"355\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2015\/03\/holes.png\" alt=\"\" class=\"wp-image-191\"\/><\/figure>\n\n\t<\/div>\n\n\n<div class=\"col-12 col-md-6\">\n\t\t\t\n\n<p><br><br><br><span style=\"font-size: revert\">Chemical potential can be calculated as the free energy difference upon inserting a test particle.<\/span><\/p>\n\n\t<\/div>\n\n<\/div>\n\n<\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":142,"featured_media":0,"parent":0,"menu_order":37,"comment_status":"open","ping_status":"closed","template":"","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-132","page","type-page","status-publish","hentry"],"uds_featured_image":null,"acf":[],"_links":{"self":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/pages\/132","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/users\/142"}],"replies":[{"embeddable":true,"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/comments?post=132"}],"version-history":[{"count":0,"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/pages\/132\/revisions"}],"wp:attachment":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/media?parent=132"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}