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Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase
Liu, W; Lu, XG; Boulet, P; Record, MC; Hu, QM; Lu, XG (reprint author), Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China.; Lu, XG (reprint author), Shanghai Univ, State Key Lab Adv Special Steel, Shanghai, Peoples R China.; Record, MC (reprint author), Univ Toulon & Var, Aix Marseille Univ, CNRS, IM2NP, Marseille, France.
2018-03-15
发表期刊FLUID PHASE EQUILIBRIA
ISSN0378-3812
卷号459页码:238-243
摘要We have calculated the enthalpy of formation and bulk modulus for 19 typical binary sigma compounds with different atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal structure) based on the experimental site occupancy as well as completely ordered and hypothetically disordered states by using the EMTO-CPA (Exact Muffin-Tin Orbitals Coherent Potential Approximation) method. The calculation results show that at 0 K the sigma phase in ordered state bears a lower enthalpy of formation and a larger bulk modulus than the ones in less ordered state. (C) 2017 Elsevier B.V. All rights reserved.; We have calculated the enthalpy of formation and bulk modulus for 19 typical binary sigma compounds with different atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal structure) based on the experimental site occupancy as well as completely ordered and hypothetically disordered states by using the EMTO-CPA (Exact Muffin-Tin Orbitals Coherent Potential Approximation) method. The calculation results show that at 0 K the sigma phase in ordered state bears a lower enthalpy of formation and a larger bulk modulus than the ones in less ordered state. (C) 2017 Elsevier B.V. All rights reserved.
部门归属[liu, wei ; lu, xiao-gang] shanghai univ, sch mat sci & engn, shanghai 200444, peoples r china ; [liu, wei ; boulet, pascal] aix marseille univ, cnrs, madirel, marseille, france ; [lu, xiao-gang] shanghai univ, state key lab adv special steel, shanghai, peoples r china ; [record, marie-christine] univ toulon & var, aix marseille univ, cnrs, im2np, marseille, france ; [hu, qing-miao] chinese acad sci, inst met res, titanium alloy lab, 72 wenhua rd, shenyang 110016, peoples r china
关键词Close-packed Phases Potential Model Molar Volume Cr Alloys Fe-cr Approximation Superalloys Systems Ta
学科领域Thermodynamics ; Chemistry, Physical ; Engineering, Chemical
资助者Chinese National Key Project of Science and Technology [2012ZX06004-012]; China Scholarship Council [201506890053]
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/79431
专题中国科学院金属研究所
通讯作者Lu, XG (reprint author), Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China.; Lu, XG (reprint author), Shanghai Univ, State Key Lab Adv Special Steel, Shanghai, Peoples R China.; Record, MC (reprint author), Univ Toulon & Var, Aix Marseille Univ, CNRS, IM2NP, Marseille, France.
推荐引用方式
GB/T 7714
Liu, W,Lu, XG,Boulet, P,et al. Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase[J]. FLUID PHASE EQUILIBRIA,2018,459:238-243.
APA Liu, W.,Lu, XG.,Boulet, P.,Record, MC.,Hu, QM.,...&Record, MC .(2018).Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase.FLUID PHASE EQUILIBRIA,459,238-243.
MLA Liu, W,et al."Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase".FLUID PHASE EQUILIBRIA 459(2018):238-243.
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