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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
Source PublicationFLUID PHASE EQUILIBRIA
ISSN0378-3812
Volume459Pages:238-243
AbstractWe 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.
description.department[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
KeywordClose-packed Phases Potential Model Molar Volume Cr Alloys Fe-cr Approximation Superalloys Systems Ta
Subject AreaThermodynamics ; Chemistry, Physical ; Engineering, Chemical
Funding OrganizationChinese National Key Project of Science and Technology [2012ZX06004-012]; China Scholarship Council [201506890053]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79431
Collection中国科学院金属研究所
Corresponding AuthorLu, 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.
Recommended Citation
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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