Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase

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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.
刊名	FLUID PHASE EQUILIBRIA
	2018-03-15
卷号	459 页码:238-243
关键词	Close-packed Phases Potential Model Molar Volume Cr Alloys Fe-cr Approximation Superalloys Systems Ta
ISSN号	0378-3812
英文摘要	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.
学科主题	Thermodynamics ; Chemistry, Physical ; Engineering, Chemical
语种	英语
资助机构	Chinese National Key Project of Science and Technology [2012ZX06004-012]; China Scholarship Council [201506890053]
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79431]
专题	金属研究所_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.