The influence of short range order on the thermodynamics of Fe-Cr alloys

被引：35

作者：

Bonny, G. ^{[1
,2
,3
]}

Erhart, P. ^{[2
]}

Caro, A. ^{[2
]}

Pasianot, R. C. ^{[4
,5
,6
]}

Malerba, L. ^{[1
]}

Caro, M. ^{[2
]}

机构：

[1] CEN SCK, Nucl Mat Sci Inst, B-2400 Mol, Belgium

[2] LLNL, Chem Mat & Life Sci Directorate, Livermore, CA 94550 USA

[3] Univ Ghent, Ctr Mol Modeling, B-9000 Ghent, Belgium

[4] CAC CNEA, Dept Mat, RA-1650 Buenos Aires, DF, Argentina

[5] Consejo Nacl Invest Cient & Tecn, RA-1033 Buenos Aires, DF, Argentina

[6] UNSAM CNEA, Inst Sabato, RA-1650 Buenos Aires, DF, Argentina

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2009年 / 17卷 / 02期

关键词：

AB-INITIO; FREE-ENERGY; CU ALLOYS; IRRADIATION; MOSSBAUER; SYSTEMS; IRON; FCC;

D O I：

10.1088/0965-0393/17/2/025006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 alpha-alpha' miscibility gap. By comparing the random alloy with 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. We conclude that the effects of SRO are significant, doubling the solubility limit of Cr at low temperatures (approximate to 300 K), and that this effect is mainly due to the contribution of SRO to the enthalpy. The result is relevant to the nuclear applications of these alloys where irradiation accelerates alpha' precipitation.

引用

页数：16

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