{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,21]],"date-time":"2026-06-21T03:09:01Z","timestamp":1782011341828,"version":"3.54.5"},"reference-count":62,"publisher":"AIP Publishing","issue":"6","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2017,8,14]]},"abstract":"<jats:p>Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes in liquid metals are still limited or controversial. We employ first-principles molecular dynamics simulations to predict diffusion coefficients of deuterium in liquid tin at temperatures ranging from 573 to 1673 K. Our simulations indicate faster diffusion of deuterium in liquid tin than the self-diffusivity of tin. In addition, we find that the structural and dynamic properties of tin are insensitive to the inserted deuterium at temperatures and concentrations considered. We also observe that tin and deuterium do not form stable solid compounds. These predicted results from simulations enable us to have a better understanding of the retention of hydrogen isotopes in liquid tin.<\/jats:p>","DOI":"10.1063\/1.4997635","type":"journal-article","created":{"date-parts":[[2017,8,10]],"date-time":"2017-08-10T15:24:05Z","timestamp":1502378645000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["First-principles molecular dynamics study of deuterium diffusion in liquid tin"],"prefix":"10.1063","volume":"147","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8875-1145","authenticated-orcid":false,"given":"Xiaohui","family":"Liu","sequence":"first","affiliation":[{"name":"CAS Key Laboratory of Quantum Information, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"},{"name":"Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daye","family":"Zheng","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Quantum Information, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"},{"name":"Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinguo","family":"Ren","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Quantum Information, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"},{"name":"Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lixin","family":"He","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Quantum Information, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"},{"name":"Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohan","family":"Chen","sequence":"additional","affiliation":[{"name":"Department of Physics, Temple University 3 , Philadelphia, Pennsylvania 19122, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2017,8,10]]},"reference":[{"key":"2023080102310977900_c1","doi-asserted-by":"publisher","first-page":"123002","DOI":"10.1088\/0029-5515\/52\/12\/123002","volume":"52","year":"2012","journal-title":"Nucl. Fusion"},{"key":"2023080102310977900_c2","doi-asserted-by":"publisher","first-page":"S48","DOI":"10.1016\/j.jnucmat.2013.01.008","volume":"438","year":"2013","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c3","doi-asserted-by":"publisher","first-page":"123010","DOI":"10.1088\/0029-5515\/54\/12\/123010","volume":"54","year":"2014","journal-title":"Nucl. Fusion"},{"key":"2023080102310977900_c4","doi-asserted-by":"publisher","first-page":"014037","DOI":"10.1088\/0031-8949\/2014\/t159\/014037","volume":"T159","year":"2014","journal-title":"Phys. Scr."},{"key":"2023080102310977900_c5","doi-asserted-by":"publisher","first-page":"056111","DOI":"10.1063\/1.2718509","volume":"14","year":"2007","journal-title":"Phys. Plasmas"},{"key":"2023080102310977900_c6","doi-asserted-by":"publisher","first-page":"896","DOI":"10.1016\/j.fusengdes.2010.08.038","volume":"85","year":"2010","journal-title":"Fusion Eng. Des."},{"key":"2023080102310977900_c7","doi-asserted-by":"publisher","first-page":"056103","DOI":"10.1063\/1.4802195","volume":"20","year":"2013","journal-title":"Phys. Plasmas"},{"key":"2023080102310977900_c8","doi-asserted-by":"publisher","first-page":"2827","DOI":"10.1016\/j.fusengdes.2014.03.060","volume":"89","year":"2014","journal-title":"Fusion Eng. Des."},{"key":"2023080102310977900_c9","doi-asserted-by":"publisher","first-page":"125014","DOI":"10.1088\/0741-3335\/56\/12\/125014","volume":"56","year":"2014","journal-title":"Plasma Phys. Controlled Fusion"},{"key":"2023080102310977900_c10","doi-asserted-by":"publisher","first-page":"056112","DOI":"10.1063\/1.4921153","volume":"22","year":"2015","journal-title":"Phys. Plasmas"},{"key":"2023080102310977900_c11","doi-asserted-by":"publisher","first-page":"1169","DOI":"10.1016\/j.jnucmat.2014.11.056","volume":"463","year":"2015","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c12","doi-asserted-by":"publisher","first-page":"016022","DOI":"10.1088\/0029-5515\/56\/1\/016022","volume":"56","year":"2016","journal-title":"Nucl. Fusion"},{"key":"2023080102310977900_c13","doi-asserted-by":"publisher","first-page":"1256","DOI":"10.1016\/j.jnucmat.2014.11.085","volume":"463","year":"2015","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c14","doi-asserted-by":"publisher","first-page":"135002","DOI":"10.1103\/physrevlett.116.135002","volume":"116","year":"2016","journal-title":"Phys. Rev. Lett."},{"key":"2023080102310977900_c15","doi-asserted-by":"publisher","first-page":"016020","DOI":"10.1088\/0029-5515\/56\/1\/016020","volume":"56","year":"2016","journal-title":"Nucl. Fusion"},{"key":"2023080102310977900_c16","doi-asserted-by":"publisher","first-page":"123529","DOI":"10.1063\/1.4730968","volume":"111","year":"2012","journal-title":"J. Appl. Phys."},{"key":"2023080102310977900_c17","doi-asserted-by":"publisher","first-page":"6754","DOI":"10.1103\/physrevb.27.6754","volume":"27","year":"1983","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c18","doi-asserted-by":"publisher","first-page":"515","DOI":"10.1016\/s0920-3796(02)00007-8","volume":"60","year":"2002","journal-title":"Fusion Eng. Des."},{"key":"2023080102310977900_c19","doi-asserted-by":"publisher","first-page":"636","DOI":"10.1016\/s0022-3115(02)01369-7","volume":"313\u2013316","year":"2003","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c20","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1016\/j.jnucmat.2004.06.009","volume":"335","year":"2004","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c21","doi-asserted-by":"publisher","year":"2016","journal-title":"Nucl. Mater. Energy","DOI":"10.1016\/j.nme.2016.12.026"},{"key":"2023080102310977900_c22","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/s0022-3115(01)00732-2","volume":"300","year":"2002","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c23","doi-asserted-by":"publisher","first-page":"190","DOI":"10.1016\/s0022-3115(09)80031-7","volume":"191\u2013194","year":"1992","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c24","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1016\/j.jnucmat.2005.06.021","volume":"346","year":"2005","journal-title":"J. Nucl. Mater."},{"key":"2023080102310977900_c25","doi-asserted-by":"publisher","first-page":"3448","DOI":"10.1080\/00268976.2013.828379","volume":"111","year":"2013","journal-title":"Mol. Phys."},{"key":"2023080102310977900_c26","doi-asserted-by":"publisher","first-page":"8960","DOI":"10.1021\/jp5077752","volume":"119","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"2023080102310977900_c27","doi-asserted-by":"publisher","first-page":"2841","DOI":"10.1002\/aic.14795","volume":"61","year":"2015","journal-title":"AIChE J."},{"key":"2023080102310977900_c28","doi-asserted-by":"publisher","first-page":"6110","DOI":"10.1021\/acs.jpcb.6b02092","volume":"120","year":"2016","journal-title":"J. Phys. Chem. B"},{"key":"2023080102310977900_c29","doi-asserted-by":"publisher","first-page":"064202","DOI":"10.1103\/physrevb.95.064202","volume":"95","year":"2017","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c30","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/physrev.136.b864","volume":"136","year":"1964","journal-title":"Phys. Rev."},{"key":"2023080102310977900_c31","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/physrev.140.a1133","volume":"140","year":"1965","journal-title":"Phys. Rev."},{"key":"2023080102310977900_c32","doi-asserted-by":"publisher","first-page":"212104","DOI":"10.1103\/physrevb.67.212104","volume":"67","year":"2003","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c33","doi-asserted-by":"publisher","first-page":"064201","DOI":"10.1103\/physrevb.67.064201","volume":"67","year":"2003","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c34","doi-asserted-by":"publisher","first-page":"194506","DOI":"10.1063\/1.3020304","volume":"129","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023080102310977900_c35","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1016\/j.commatsci.2015.07.004","volume":"112","year":"2016","journal-title":"Comput. Mater. Sci."},{"key":"2023080102310977900_c36","doi-asserted-by":"publisher","first-page":"445501","DOI":"10.1088\/0953-8984\/22\/44\/445501","volume":"22","year":"2010","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023080102310977900_c37","doi-asserted-by":"publisher","first-page":"325501","DOI":"10.1088\/0953-8984\/23\/32\/325501","volume":"23","year":"2011","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023080102310977900_c38","doi-asserted-by":"publisher","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","volume":"21","year":"2009","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023080102310977900_c39","doi-asserted-by":"publisher","first-page":"566","DOI":"10.1103\/physrevlett.45.566","volume":"45","year":"1980","journal-title":"Phys. Rev. Lett."},{"key":"2023080102310977900_c40","doi-asserted-by":"publisher","first-page":"5048","DOI":"10.1103\/physrevb.23.5048","volume":"23","year":"1981","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c41","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2023080102310977900_c42","doi-asserted-by":"publisher","first-page":"244","DOI":"10.1073\/pnas.30.9.244","volume":"30","year":"1944","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2023080102310977900_c43","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2023080102310977900_c44","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/physreva.31.1695","volume":"31","year":"1985","journal-title":"Phys. Rev. A"},{"key":"2023080102310977900_c45","doi-asserted-by":"publisher","first-page":"15873","DOI":"10.1021\/jp0477147","volume":"108","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2023080102310977900_c46","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1080\/00319109508030263","volume":"29","year":"1995","journal-title":"Phys. Chem. Liq."},{"key":"2023080102310977900_c47","doi-asserted-by":"publisher","first-page":"152102","DOI":"10.1088\/0953-8984\/22\/15\/152102","volume":"22","year":"2010","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023080102310977900_c48","doi-asserted-by":"publisher","first-page":"4934","DOI":"10.1021\/j100303a011","volume":"91","year":"1987","journal-title":"J. Phys. Chem."},{"key":"2023080102310977900_c49","volume-title":"Structure of Metals","year":"1966"},{"key":"2023080102310977900_c50","doi-asserted-by":"publisher","first-page":"1658","DOI":"10.1103\/physrev.120.1658","volume":"120","year":"1960","journal-title":"Phys. Rev."},{"key":"2023080102310977900_c51","volume-title":"Smithells Metals Reference Book","author":"Brandes","year":"1983","edition":"6th ed."},{"key":"2023080102310977900_c52","doi-asserted-by":"publisher","first-page":"2329","DOI":"10.1016\/0022-3697(70)90247-7","volume":"31","year":"1970","journal-title":"J. Phys. Chem. Solids"},{"key":"2023080102310977900_c53","doi-asserted-by":"publisher","first-page":"1243","DOI":"10.1103\/physrevb.3.1243","volume":"3","year":"1971","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c54","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1515\/zpch-1935-17303","volume":"173","year":"1935","journal-title":"Z. Phys. Chem. A"},{"key":"2023080102310977900_c55","doi-asserted-by":"publisher","first-page":"C8-157","DOI":"10.1051\/jphyscol:1984829","volume":"45","year":"1984","journal-title":"J. Phys. Colloq."},{"key":"2023080102310977900_c56","doi-asserted-by":"publisher","first-page":"10359","DOI":"10.1103\/physrevb.39.10359","volume":"39","year":"1989","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c57","doi-asserted-by":"publisher","first-page":"1088","DOI":"10.1007\/bf02859571","volume":"10","year":"1958","journal-title":"Il Nuovo Cimento"},{"key":"2023080102310977900_c58","doi-asserted-by":"publisher","first-page":"5447","DOI":"10.1103\/physrevb.21.5447","volume":"21","year":"1980","journal-title":"Phys. Rev. B"},{"key":"2023080102310977900_c59","first-page":"585","year":"1986"},{"key":"2023080102310977900_c60","volume-title":"Chemical Structure and Bonding","year":"1989"},{"key":"2023080102310977900_c61","doi-asserted-by":"publisher","first-page":"4567","DOI":"10.1016\/j.physb.2012.07.027","volume":"407","year":"2012","journal-title":"Phys. B"},{"key":"2023080102310977900_c62","doi-asserted-by":"publisher","first-page":"543","DOI":"10.1021\/ic50026a022","volume":"4","year":"1965","journal-title":"Inorg. Chem."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.4997635\/14814436\/064505_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.4997635\/14814436\/064505_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T02:31:18Z","timestamp":1690857078000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/147\/6\/064505\/916959\/First-principles-molecular-dynamics-study-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,8,10]]},"references-count":62,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2017,8,14]]}},"URL":"https:\/\/doi.org\/10.1063\/1.4997635","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2017,8,14]]},"published":{"date-parts":[[2017,8,10]]},"article-number":"064505"}}