Thermodynamic, elastic and electronic properties of AlSc2Si2

Chen, Dong; Xia, Cunjuan; Chen, Zhe; Wu, Yi; Wang, Mingliang; Ma, Naiheng; Wang, Haowei

doi:10.1016/j.matlet.2014.10.006

Cited by 16 publications

(3 citation statements)

References 36 publications

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“…Scandium segregates to form the V-phase, rather than Al 3 Sc, due to the higher formation enthalpy of the latter. 104 AlSc 2 Si 2 can be detected as grey inclusions which become black after chemical or electrochemical etching. V-phase particles do not usually have a specific shape.…”

Section: Al−sc−si: the V-phasementioning

confidence: 99%

The scandium effect in multicomponent alloys

Riva

Yusenko

Lavery

et al. 2016

International Materials Reviews

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Despite its excellent elemental properties, lightweight nature and good alloying potential, scandium has received relatively little attention in the manufacturing community. The abundance of scandium in the Earth's crust is quite high. It is more abundant than silver, cobalt, lead and tin. But, because scandium is so well dispersed in the lithosphere, it is notoriously difficult to extract in commercial quantities-hence low market availability and high cost. Scandium metallurgy is still a largely unexplored field-but progress is being made. This review aims to summarise advances in scandium metallurgical research over the last decade. The use of scandium as a conventional minor addition to alloys, largely in structural applications, is described. Also, more futuristic functional applications are discussed where details of crystal structures and peculiar symmetries are often of major importance. This review also includes data obtained from more obscure sources (especially Russian publications) which are much less accessible to the wider community. It is clear that more fundamental research is required to elevate the status of scandium from a laboratorybased curiosity to a mainstream alloying element. This is largely uncharted territory. There is much to be discovered.

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Section: Al−sc−si: the V-phasementioning

confidence: 99%

The scandium effect in multicomponent alloys

Riva

Yusenko

Lavery

et al. 2016

International Materials Reviews

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“…The thermodynamic stability is closely associated with formation enthalpy in binary compounds. To evaluate the thermodynamic stability of a compound, the formation enthalpy (H f ) is expressed by the following equation [27,28]:…”

Section: Structural Propertiesmentioning

confidence: 99%

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

Xia

Wang

et al. 2017

Metals

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Abstract:The structural, electronic and elastic properties of B2 structure Hafnium compounds were investigated by means of first-principles calculations based on the density functional theory within generalized gradient approximation (GGA) and local density approximation (LDA) methods. Both GGA and LDA methods can make acceptable optimized lattice parameters in comparison with experimental parameters. Therefore, both GGA and LDA methods are used to predict the electronic and elastic properties of B2 HfX (X = Os, Ir and Pt) compounds. Initially, the calculated formation enthalpies have confirmed the order of thermodynamic stability as HfPt > HfIr > HfOs. Secondly, the electronic structures are analyzed to explain the bonding characters and stabilities in these compounds. Furthermore, the calculated elastic properties and elastic anisotropic behaviors are ordered and analyzed in these compounds. The calculated bulk moduli are in the reduced order of HfOs > HfIr > HfPt, which has exhibited the linear relationship with electron densities. Finally, the anisotropy of acoustic velocities, Debye temperatures and thermal conductivities are obtained and discussed.

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“…While the primary AlSc 2 Si 2 may form at 2.5 < w (Si)/ w (Sc) < 4.5 [ 28 ] (see Supplementary Tables S1, S2, and Figure S1). When the ratio of w (Si)/ w (Sc) is larger than 4.5, one can see the formation of eutectic AlSc 2 Si 2 , which is partially coherent with primary/eutectic (Al) [ 15 ] and can enhance the mechanical properties due to its large Bulk modulus (B = 99.9 GPa) and shear modulus (G = 74.1 GPa) [ 29 ].…”

Section: Introductionmentioning

confidence: 99%

Accelerated discovery of high-performance Al-Si-Mg-Sc casting alloys by integrating active learning with high-throughput CALPHAD calculations

Gao

Zhong

Liu

et al. 2023

Science and Technology of Advanced Materials

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Scandium is the best alloying element to improve the mechanical properties of industrial Al-Si-Mg casting alloys. Most literature reports devote to exploring/designing optimal Sc additions in different commercial Al-Si-Mg casting alloys with well-defined compositions. However, no attempt to optimize the contents of Si, Mg, and Sc has been made due to the great challenge of simultaneous screening in high-dimensional composition space with limited experimental data. In this paper, a novel alloy design strategy was proposed and successfully applied to accelerate the discovery of hypoeutectic Al-Si-Mg-Sc casting alloys over high-dimensional composition space. Firstly, high-throughput CALculation of PHAse Diagrams (CALPHAD) solidification simulations of ocean of hypoeutectic Al-Si-Mg-Sc casting alloys over a wide composition range were performed to establish the quantitative relation ‘composition-process-microstructure’. Secondly, the relation ‘microstructure-mechanical properties’ of Al-Si-Mg-Sc hypoeutectic casting alloys was acquired using the active learning technique supported by key experiments designed by CALPHAD and Bayesian optimization samplings. After a benchmark in A356-xSc alloys, such a strategy was utilized to design the high-performance hypoeutectic Al-xSi-yMg alloys with optimal Sc additions that were later experimentally validated. Finally, the present strategy was successfully extended to screen the optimal contents of Si, Mg, and Sc over high-dimensional hypoeutectic Al-xSi-yMg-zSc composition space. It is anticipated that the proposed strategy integrating active learning with high-throughput CALPHAD simulations and key experiments should be generally applicable to the efficient design of high-performance multi-component materials over high-dimensional composition space.

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Thermodynamic, elastic and electronic properties of AlSc2Si2

Cited by 16 publications

References 36 publications

The scandium effect in multicomponent alloys

The scandium effect in multicomponent alloys

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

Accelerated discovery of high-performance Al-Si-Mg-Sc casting alloys by integrating active learning with high-throughput CALPHAD calculations

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