Artículo
Abstract:
The ASED-MO theory is used to study the effects of H and the H{single bond}C and H{single bond}B pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB. The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any C{single bond}H or B{single bond}H interaction. Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions. © 2006 Elsevier B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study |
| Autor: | Gesari, S.; Irigoyen, B.; Juan, A. |
| Filiación: | Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina Laboratorio de Procesos Catalíticos., Pabellón de Industrias, FIUBA, Ciudad Universitaria, 1428 Ciudad de Buenos Aires, Argentina |
| Palabras clave: | Computer simulation; Electronic structure; Embrittlement; Grain boundary; Iron; Computer simulation; Electronic structure; Embrittlement; Iron; Mathematical models; Segregation (metallography); Capped trigonal prism (CTP); Chemical embrittler; Interstitials; Grain boundaries |
| Año: | 2006 |
| Volumen: | 253 |
| Número: | 4 |
| Página de inicio: | 1939 |
| Página de fin: | 1945 |
| DOI: | http://dx.doi.org/10.1016/j.apsusc.2006.03.040 |
| Título revista: | Applied Surface Science |
| Título revista abreviado: | Appl Surf Sci |
| ISSN: | 01694332 |
| CODEN: | ASUSE |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01694332_v253_n4_p1939_Gesari |
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Citas:
---------- APA ----------
Gesari, S., Irigoyen, B. & Juan, A. (2006) . Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study. Applied Surface Science, 253(4), 1939-1945.http://dx.doi.org/10.1016/j.apsusc.2006.03.040
---------- CHICAGO ----------
Gesari, S., Irigoyen, B., Juan, A. "Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study" . Applied Surface Science 253, no. 4 (2006) : 1939-1945.http://dx.doi.org/10.1016/j.apsusc.2006.03.040
---------- MLA ----------
Gesari, S., Irigoyen, B., Juan, A. "Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study" . Applied Surface Science, vol. 253, no. 4, 2006, pp. 1939-1945.http://dx.doi.org/10.1016/j.apsusc.2006.03.040
---------- VANCOUVER ----------
Gesari, S., Irigoyen, B., Juan, A. Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study. Appl Surf Sci. 2006;253(4):1939-1945.http://dx.doi.org/10.1016/j.apsusc.2006.03.040
