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

IMR OpenIR

	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
ISSN	0378-3812
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
WOS记录号	WOS:000423002800023
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
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.