First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al–Cu–Mg system

Gao, Qiannan; Wang, Jiong; Shang, Shun‐Li; Liu, Shuhong; Du, Yong; Liu, Zhe

doi:10.1016/j.calphad.2014.10.004

Cited by 8 publications

(8 citation statements)

References 46 publications

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“…It is worth mentioning that the presently predicted V 0 for fcc Al agrees well with the data in the literature [43][44][45][46][47][48]. For example, the presently computed V 0 of 16.497 Å 3 /atom is in excellent agreement with the available theoretical and the experimental value of 16.49 Å 3 /atom [43,46]. As shown in Table 3, in comparison with the initial structures, the structures with stacking fault possess slightly larger volumes with the exception of Al 23 Cr, Al 47 Fe, and Al 23 Zr.…”

Section: Resultssupporting

confidence: 88%

“…Table 3 summarizes the equilibrium volumes (V 0 ) at 0 K, the relative volumes ( ) for the initial and the stacking fault structures of Al 71 X, Al 47 X, and Al 23 X. It is worth mentioning that the presently predicted V 0 for fcc Al agrees well with the data in the literature [43][44][45][46][47][48]. For example, the presently computed V 0 of 16.497 Å 3 /atom is in excellent agreement with the available theoretical and the experimental value of 16.49 Å 3 /atom [43,46].…”

Section: Resultssupporting

confidence: 75%

See 1 more Smart Citation

Effect of alloying elements on the stacking fault energies of dilute al-based alloys

Gao¹,

Zhang²,

Rong³

et al. 2018

J min metall B Metall

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 75%

Effect of alloying elements on the stacking fault energies of dilute al-based alloys

Gao¹,

Zhang²,

Rong³

et al. 2018

J min metall B Metall

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“…Recently, first-principles calculations for the terminal solution phases in the Cu-Mg system were calculated by Gao et al [31]. These data are also considered in our parameter selection and optimization.…”

Section: Cu-mg Systemmentioning

confidence: 99%

ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg

et al. 2019

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The software package ESPEI has been developed for efficient evaluation of thermodynamic model parameters within the CALPHAD method. ESPEI uses a linear fitting strategy to parameterize Gibbs energy functions of single phases based on their thermochemical data and refine the model parameters using phase equilibrium data through Bayesian optimization within a Markov Chain Monte Carlo machine learning approach. In this paper, the methodologies employed in ESPEI are discussed in detail and demonstrated for the Cu-Mg system down to 0 K using unary descriptions based on segmented regression. The model parameter uncertainties are quantified and propagated to the Gibbs energy functions. a − J J J , where J is the chemical potential of the target hyperplane calculated in step 1.

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“…The SQS approach has been widely employed to investigate thermodynamic properties of material systems such as [5,7,19,21,22]. There are already some SQSs templates with arbitrary supercell shape (bcc [5],f cc [22] and hcp [18]) in the literatures.…”

Section: Results and Discussmentioning

confidence: 99%

“…Compared with other commonly employed descriptions, such as the supercells, the cluster expansion (CE) and the coherent potential approximation (CPA) [5], the SQSs can significantly reduce computation time, acquire comparable accuracy and directly consider local environments. Therefore SQSs are widely used to investigate random alloys and have led to successful research outcomes [5,6,7,8,9,10,11,12,13].…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of zirconium-based random alloys: Alloying elements and composition dependencies

Huang

Zhang

et al. 2017

Computational Materials Science

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We present a detailed investigation on mechanical properties of Zr-X (X = Ti, Hf and Sc) alloy systems using the first-principles calculations in conjunction with special quasi-random structures (SQSs). It is found that the strength of mechanical coefficients such as elastic constants and elastic modulus depend linearly on the composition in Zr-Hf and Zr-Sc systems, whereas they depend parabolically on the composition in Zr-Ti system. Such a phenomenon is mainly induced by the presence of Zr-X metallic bond in the alloy systems. In addition, the strength of mechanical coefficients can be well described as a function of alloying composition by a special quadratic function that only has one coefficient F : y = M Zr (1−x)+M X x+x(1−x)F. With this function, mechanical coefficients of Zr-X alloy systems in whole composition range can be quickly estimated. Moreover Ti can considerably enhance the ductility of Zr when Ti concentration is 0.43.

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First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al–Cu–Mg system

Cited by 8 publications

References 46 publications

Effect of alloying elements on the stacking fault energies of dilute al-based alloys

Effect of alloying elements on the stacking fault energies of dilute al-based alloys

ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg

Mechanical properties of zirconium-based random alloys: Alloying elements and composition dependencies

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