Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In the first article we assess 10 most relevant interatomic sets of pair potentials (SPP) by reproduction of solid phase properties of uranium dioxide (UO2) – temperature dependences of the lattice constant, bulk modulus, enthalpy and heat capacity. Measurements were performed with 1K accuracy in a wide temperature range from 300K up to melting point. The best results are demonstrated by two recent SPPs MOX-07 and Yakub-09, which both had been fitted to the recommended thermal expansion in the range of temperatures 300-3100K. Compared with them, the widely used SPPs Basak-03 and Morelon-03 reproduce the experimental data noticeably worse at temperatures above 2500K.<\/p>\n","protected":false},"excerpt":{"rendered":"
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In the first article we assess 10 most relevant interatomic sets of pair potentials (SPP) by reproduction of solid phase properties of uranium dioxide (UO2) – temperature dependences of […]<\/p>\n","protected":false},"author":351,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":false,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[89,3,12],"tags":[196,14,166,112,20,1783],"class_list":["post-2777","post","type-post","status-publish","format-standard","hentry","category-nvidia-cuda","category-paper","category-physics","tag-condensed-matter","tag-cuda","tag-materials-science","tag-molecular-dynamics","tag-nvidia","tag-physics"],"views":2012,"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts\/2777","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/users\/351"}],"replies":[{"embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2777"}],"version-history":[{"count":0,"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts\/2777\/revisions"}],"wp:attachment":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2777"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=2777"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=2777"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}