Related Experiment Video
Updated: Aug 3, 2026

Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries
Published on: April 22, 2013
The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary
D A Aksyonov1,2, T Hickel1, J Neugebauer1
1Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany.
Abstract:
The solution, grain boundary (GB) segregation, and co-segregation of carbon and oxygen atoms in α-titanium are studied using density functional theory. For five titanium tilt boundaries, including T1, T2, and C1 twin systems, we determine the GB structure, as well as GB energy and excess volume. The segregation energies and volumes of carbon and oxygen are calculated for 23 inequivalent interstitial voids, while for co-segregation 75 configurations are considered. It is obtained that depending on the type of the segregation void both a positive and a negative segregation process is possible. The physical reasons of segregation are explained in terms of the analysis of the void atomic geometry, excess volume and features of the electronic structure at the Fermi level. Although carbon and oxygen show qualitatively similar properties in α-Ti, several distinctions are observed for their segregation behavior and mutual interactions.
More Related Videos
11:17Spark Plasma Sintering Apparatus Used for the Formation of Strontium Titanate Bicrystals
Published on: February 9, 2017
12:18Co-localizing Kelvin Probe Force Microscopy with Other Microscopies and Spectroscopies: Selected Applications in Corrosion Characterization of Alloys
Published on: June 27, 2022
Related Concept Videos
Standard Enthalpy of Formation
Imperfections in Crystal Structure: Non-Stoichiometric Defects