The interplay between grain boundary structure and defect sink/annealing behavior

J Han; V Vitek; D J Srolovitz

doi:10.1088/1757-899X/89/1/012004

Author(s)

Detail(s)

Original language	English
Article number	012004
Journal / Publication	IOP Conference Series: Materials Science and Engineering
Volume	89
Issue number	1
Online published	7 Aug 2015
Publication status	Published - 2015
Externally published	Yes

Conference

Title	36th Riso International Symposium on Materials Science
Place	Denmark
City	Riso
Period	7 - 11 September 2015

Link(s)

DOI	DOI https://doi.org/10.1088/1757-899X/89/1/012004 Final Published version
	Check@CityULib
Attachment(s)	Documents 21807397.pdf Final Published version, 3.02 MB, PDF Publisher's Copyright Statement This full text is made available under CC-BY 3.0. https://creativecommons.org/licenses/by/3.0/
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-84941243570&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(016ccd43-f3aa-4953-968e-06d487c01b73).html

Abstract

We present a series of results from atomistic simulations in three different materials (3 crystal structures) that demonstrate that the multiplicity of grain boundary (GB) structures at fixed macroscopic GB degrees of freedom is both extremely large and ubiquitous. The GB energy vs. misorientation curve that is commonly discussed is in fact a wide band, with many GB states very close in energy. The existence of so many GB states suggests that GB configurational entropy S_c is important for GB properties. We demonstrate that the GB S_c consists of two major contributions, one of which is geometric in nature and one that depends on bonding. We then show how this concept can be employed to predict GB relaxation dynamics by analogy with Adam-Gibbs theory, originally derived to predict the properties of glass forming liquids. Finally, we apply these predictions to understand GB denuded zone size during irradiation.