Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method

Zhang, Hui; Wang, Yi; Shang, Shun‐Li; Chen, Lei; Liu, Zhe

doi:10.1016/j.jallcom.2007.09.020

Cited by 23 publications

(9 citation statements)

References 27 publications

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“…Thermodynamic modeling of this system has been carried out by Cacciamani et al [207], Kang et al [189], and Zhang et al [208] and later by Ghosh and Medraj [42] using the CALPHAD approach. All these modelings sequentially improved quality of the thermodynamic description of the Mg-Ce system.…”

Section: Mg-ce (Magnesium-cerium)mentioning

confidence: 99%

Essential Magnesium Alloys Binary Phase Diagrams and Their Thermochemical Data

Mezbahul-Islam

Mostafa

Medraj

2014

Journal of Materials

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Magnesium-based alloys are becoming a major industrial material for structural applications because of their potential weight saving characteristics. All the commercial Mg alloys like AZ, AM, AE, EZ, ZK, and so forth series are multicomponent and hence it is important to understand the phase relations of the alloying elements with Mg. In this work, eleven essential Mg-based binary systems including Mg-Al/Zn/Mn/Ca/Sr/Y/Ni/Ce/Nd/Cu/Sn have been reviewed. Each of these systems has been discussed critically on the aspects of phase diagram and thermodynamic properties. All the available experimental data has been summarized and critically assessed to provide detailed understanding of the systems. The phase diagrams are calculated based on the most up-todate optimized parameters. The thermodynamic model parameters for all the systems except Mg-Nd have been summarized in tables. The crystallographic information of the intermetallic compounds of different binary systems is provided. Also, the heat of formation of the intermetallic compounds obtained from experimental, first principle calculations and CALPHAD optimizations are provided. In addition, reoptimization of the Mg-Y system has been done in this work since new experimental data showed wider solubility of the intermetallic compounds.

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Section: Mg-ce (Magnesium-cerium)mentioning

confidence: 99%

Essential Magnesium Alloys Binary Phase Diagrams and Their Thermochemical Data

Mezbahul-Islam

Mostafa

Medraj

2014

Journal of Materials

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“…SQS calculations have been systematically applied in the CALPHAD modeling of a number of systems, including Ni-Mo, [102] Mg-Zr, [137] Al-Mg, [103] Zn-Zr, [105] K-Na and KF-NaF, [133] Ca-Mg, [107] Ba-Ni and Ba-Ti, [138] Ca-Ce, [139] and Cu-Si. [111] …”

Section: Enthalpy Of Mixing In Binary and Ternary Substitutional Solumentioning

confidence: 99%

First-Principles Calculations and CALPHAD Modeling of Thermodynamics

Liu

2009

J. Phase Equilib. Diffus.

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330

112

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Thermodynamics is the key component of materials science and engineering. The manifestation of thermodynamics is typically represented by phase diagrams, traditionally for binary and ternary systems. Consequently, the applications of thermodynamics have been rather limited in multicomponent engineering materials. Computational thermodynamics, based on the CALPHAD approach developed in the last few decades, has released the power of thermodynamics and enabled scientists and engineers to make phase stability calculations routinely for technologically important engineering materials. Within the similar time frame, first-principles quantum mechanics technique based on density functional theory has progressed significantly and demonstrated in many cases the accuracy of predicted thermodynamic properties comparable with experimental uncertainties. In this paper, the basics of the CALPHAD modeling and first-principles calculations are presented emphasizing current multiscale and multicomponent capability. Our research results on integrating first-principles calculations and the CALPHAD modeling are discussed with examples on enthalpy of formation at 0 K, thermodynamics at finite temperatures, enthalpy of mixing in binary and ternary substitutional solutions, defect structure and lattice preference, and structure of liquid, super-cooled liquid, and glass.

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“…Although Niessen et al [6] and Ouyang et al [7] have successfully calculated thermodynamic properties of Mg-RE binary systems by Miedema theory, and some pieces of calculated results based on EAM [8] and FP have been apply to phase diagrams assessments of Mg-RE systems, for example Mg-Sc [9], Mg-Y [10], Mg-La [11], Mg-Ce [12], Mg-Pr [13], Mg-Nd [14], Mg-Eu [15], Mg-Gd [16], Mg-Tb [17], Mg-Dy [16], Mg-Ho [16], Mg-Er [18], Mg-Tm [19] and Mg-Yb [17]. However, no systematically investigation to thermodynamic properties of Mg-RE is available in reported literature.…”

Section: Introductionmentioning

confidence: 99%

“…A15, L1 2 , D0 3 , D0 19 , C1, C15, C14, C11 b , B1, B2, B3, and B32 structures has been calculated in the present calculation. Meanwhile, some stable phase of the Mgrich RE phases are also taken into account in the present work (such as Mg 12 La, Mg 17 La 2 ). The calculated thermodynamic properties, phase stability and electronic structure will be presented in Section 3.…”

Section: Introductionmentioning

confidence: 99%