Research output: Contribution to report/book/conference proceedings › In-proceedings paper
The impact of short range order on Fe-Cr thermodynamics. / Bonny, Giovanni; Erhart, Paul; Caro, Alfredo; Pasianot, Roberto; Malerba, Lorenzo; Serrano de Caro, Magdalena; Lucon, Enrico (Peer reviewer).
Tackling Materials Complexities via Computational Science. Vol. 1 Tallahassee, FL, United States, 2008. p. 379-382.Research output: Contribution to report/book/conference proceedings › In-proceedings paper
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TY - GEN
T1 - The impact of short range order on Fe-Cr thermodynamics
AU - Bonny, Giovanni
AU - Erhart, Paul
AU - Caro, Alfredo
AU - Pasianot, Roberto
AU - Malerba, Lorenzo
AU - Serrano de Caro, Magdalena
A2 - Lucon, Enrico
N1 - Score = 1
PY - 2008/10/27
Y1 - 2008/10/27
N2 - Using atomistic simulations of Fe-Cr alloys and computational thermodynamics techniques, we study the influence of short range order, SRO, on the location of the α-α' miscibility gap. By comparing the random alloy to the short range ordered alloy, we extract the contributions of SRO to the free energy coming from the enthalpy of mixing, and from the vibrational and configurational entropies. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. We conclude that the effects of SRO are significant, doubling the solubility limit of Cr at low temperatures (≈ 300 K), and that this effect is mainly due to the contribution of SRO to the enthalpy.
AB - Using atomistic simulations of Fe-Cr alloys and computational thermodynamics techniques, we study the influence of short range order, SRO, on the location of the α-α' miscibility gap. By comparing the random alloy to the short range ordered alloy, we extract the contributions of SRO to the free energy coming from the enthalpy of mixing, and from the vibrational and configurational entropies. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. We conclude that the effects of SRO are significant, doubling the solubility limit of Cr at low temperatures (≈ 300 K), and that this effect is mainly due to the contribution of SRO to the enthalpy.
KW - Fe-Cr
KW - Computational thermodynamics
KW - Solubility limit
KW - Short range order
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_92008
UR - http://knowledgecentre.sckcen.be/so2/bibref/5227
M3 - In-proceedings paper
SN - 978-0-615-24781-6
VL - 1
SP - 379
EP - 382
BT - Tackling Materials Complexities via Computational Science
CY - Tallahassee, FL, United States
ER -
ID: 179211