TY - JOUR
T1 - Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art
AU - Bonny, Giovanni
AU - Pasianot, Roberto
AU - Malerba, Lorenzo
AU - Caro, Alfredo
AU - Olsson, Pär
AU - Lavrentiev, Mikhail
A2 - Lucon, Enrico
N1 - Score = 10
PY - 2009/3/31
Y1 - 2009/3/31
N2 - In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.
AB - In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.
KW - Fe-Cr
KW - Cohesive Model
KW - Thermodynamics
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_96765
UR - http://knowledgecentre.sckcen.be/so2/bibref/5738
U2 - 10.1016/j.jnucmat.2008.12.001
DO - 10.1016/j.jnucmat.2008.12.001
M3 - Article
SN - 0022-3115
VL - 385
SP - 268
EP - 277
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 2
T2 - E-MRS 2008 Spring Meeting
Y2 - 26 May 2008 through 30 May 2008
ER -