First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries

2016 ◽  
Vol 115 ◽  
pp. 259-268 ◽  
Author(s):  
Jingliang Wang ◽  
Rebecca Janisch ◽  
Georg K.H. Madsen ◽  
Ralf Drautz
2016 ◽  
Vol 258 ◽  
pp. 110-113
Author(s):  
Svetlana Kulkova ◽  
Alexander Bakulin ◽  
Sergey Kulkov

The effect of interstitial and substitutional impurities on grain boundary (GB) cohesion in the series of B2-TiMe alloys is studied from first principles using pseudopotential approach. It is shown that the TiMe Σ5(310) symmetrical tilt GB cohesion is reduced by the segregation of hydrogen while it is increased due to boron or carbon segregation. We analyze also the combined and accumulation effect of interstitial B (C) and H impurities on the change of the Griffith work.


Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5785
Author(s):  
Abril Azócar Guzmán ◽  
Jeongwook Jeon ◽  
Alexander Hartmaier ◽  
Rebecca Janisch

Hydrogen embrittlement, which severely affects structural materials such as steel, comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE), the phenomenon of H accumulation between cleavage planes, where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE, since they act as trapping sites for hydrogen. To elucidate this mechanism, we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes, as well as on the Σ5(310)[001] and Σ3(112)[11¯0] symmetrical tilt grain boundaries. The calculated results show that, within the studied range of concentrations, the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests, different in whether or not to allow the relaxation of atomic positions, which can affect the quantitative and qualitative results, these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces.


2015 ◽  
Vol 90 ◽  
pp. 69-76 ◽  
Author(s):  
Klaus-Dieter Bauer ◽  
Mira Todorova ◽  
Kurt Hingerl ◽  
Jörg Neugebauer

2016 ◽  
Vol 475 ◽  
pp. 140-148 ◽  
Author(s):  
O.I. Gorbatov ◽  
A. Hosseinzadeh Delandar ◽  
Yu N. Gornostyrev ◽  
A.V. Ruban ◽  
P.A. Korzhavyi

2009 ◽  
Vol 73 (8) ◽  
pp. 559-565
Author(s):  
Ru-Zhi Wang ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Tomoyuki Tamura ◽  
Shoji Ishibashi

2011 ◽  
Vol 84 (14) ◽  
Author(s):  
Yaojun A. Du ◽  
Lars Ismer ◽  
Jutta Rogal ◽  
Tilmann Hickel ◽  
Jörg Neugebauer ◽  
...  

2015 ◽  
Vol 91 (3) ◽  
Author(s):  
Benedikt Ziebarth ◽  
Matous Mrovec ◽  
Christian Elsässer ◽  
Peter Gumbsch

Sign in / Sign up

Export Citation Format

Share Document