TY - JOUR
T1 - Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys
AU - Zhurkin, E.E.
AU - Terentyev, Dmitry
AU - Hou, M.
AU - Malerba, Lorenzo
AU - Bonny, Giovanni
A2 - Konstantinovic, Milan
N1 - Score = 10
PY - 2011/1/1
Y1 - 2011/1/1
N2 - In this work, the Metropolis Monte Carlo method within the isothermal–isobaric statistical ensemble, employing a two-band empirical many-body potential, is used to investigate segregation at free surfaces, on dislocations and on interstitial-type dislocation loops in bcc Fe95Cr5 and Fe90Cr10 alloys at various temperatures.
In Fe90Cr10 with increase of temperature, a smooth transition from coexistence of a and a0 phases to a solid solution is established in the bulk. For both alloys, strong Cr depletion occurs near the free surface layers, while Cr enrichment is found at interstitial dislocation loops and edge dislocations. No significant enrichment was observed in the core of ½ screw dislocations.
AB - In this work, the Metropolis Monte Carlo method within the isothermal–isobaric statistical ensemble, employing a two-band empirical many-body potential, is used to investigate segregation at free surfaces, on dislocations and on interstitial-type dislocation loops in bcc Fe95Cr5 and Fe90Cr10 alloys at various temperatures.
In Fe90Cr10 with increase of temperature, a smooth transition from coexistence of a and a0 phases to a solid solution is established in the bulk. For both alloys, strong Cr depletion occurs near the free surface layers, while Cr enrichment is found at interstitial dislocation loops and edge dislocations. No significant enrichment was observed in the core of ½ screw dislocations.
KW - metropolis monte carlo
KW - phase separation
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_117603
UR - http://knowledgecentre.sckcen.be/so2/bibref/8579
U2 - 10.1016/j.jnucmat.2010.12.191
DO - 10.1016/j.jnucmat.2010.12.191
M3 - Article
SN - 0022-3115
VL - 417
SP - 1082
EP - 1085
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1-3
ER -