Thermodynamic optimization of the Ru–Sc system

Du, Zhenmin; Jiang, Zhenquan; Li, Changrong

doi:10.1016/j.jallcom.2006.03.029

Cited by 8 publications

(4 citation statements)

References 15 publications

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“…Notice that the calculated equilibrium lattice constant of ScRu is 3.209 Å, which compares well with the corresponding experimental values of 3.200 ∼ 3.204 Å [17][18][19] and the theoretical values of 3.201 ∼ 3.259 Å [6,7,9,10,20,21]. The calculated formation enthalpy is −48.4 kJ mol −1 , which agrees well with the experimental value of −44.5 kJ mol −1 [22] and the theoretical values of −79.8 ∼ −43.4 kJ mol −1 [6,[23][24][25][26][27]. The good agreements show the accuracy of the present calculations.…”

Section: Structure Propertiessupporting

confidence: 85%

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

Huang¹,

Li²,

Qi³

et al. 2014

Phys. Scr.

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The elastic and thermal properties of ScRu under pressure are studied using a first-principles pseudopotential method within the generalized gradient approximation. The calculated lattice parameter and formation enthalpy are in good agreement with the previous experimental and theoretical results. From the static finite strain technique, we obtained three independent elastic constants (C 11 , C 12 and C 44 ) and various secondary elasticity parameters such as shear modulus, Young's modulus and elastic anisotropy, as functions of pressure. This study also provided the pressure and temperature variations of the bulk modulus, Debye temperature, thermal expansion coefficient and heat capacity in wide pressure (0-60 GPa) and temperature (0-1800 K) ranges.

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Section: Structure Propertiessupporting

confidence: 85%

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

Huang¹,

Li²,

Qi³

et al. 2014

Phys. Scr.

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“…Here, the Sc 2 Ru phase was targeted for a comparative investigation, from both the experimental and computational points of view. The Sc 2 Ru crystal structure, indeed, is not the only disagreement between the Sc–Ru intermetallics known from the literature 9 , 10 and those calculated to be stable 7 (see the Supporting Information , SI).…”

mentioning

confidence: 78%

Unpredicted but It Exists: Trigonal Sc₂Ru with a Significant Metal–Metal Charge Transfer

2021

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The Sc 2 Ru compound, obtained by high-temperature synthesis, was found to crystallize in a new trigonal hP 45 structure type [space group P 3̅ m 1; a = 9.3583(9) Å and c = 11.285(1) Å]: Ru@Sc 8 cubes, Ru@Sc 12 icosahedra, and uncommon Ru@Sc 10 sphenocoronae are the building blocks of a unique motif tiling the whole crystal space. According to density functional theory studies, Sc 2 Ru is a metallic compound characterized by multicenter interactions: a significant charge transfer occurs from Sc to Ru, indicating an unexpectedly strong ionic character of the interactions between the two transition metals. Energy calculations support our experimental results in terms of stability of this compound, contributing to the recurrent discussion on the limits of the high-throughput first-principles calculations for metallic materials design.

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“…Equation is a special form of the series expansion of eq normalχ -0.25em = a 0.15em + 0.15em b ( f normalφ − 1 ) 0.15em + 0.15em c false( f φ − 1 false) 2 0.15em + 0.15em d false( f φ − 1 false) 3 0.15em + 0.15em k false( f normalφ − 1 false) 4 0.15em + ... where a , b , c , d , f , and k are adjustable parameters. This relation is widely used by engineers in the pharmaceutical field, to model phase diagrams of alloys and multinary mixtures. , …”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…where a, b, c, d, f, and k are adjustable parameters. This relation 20 is widely used by engineers in the pharmaceutical field, 21 to model phase diagrams of alloys 22 and multinary mixtures. 23,24 3.2.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Thermodynamics of Block Copolymer Solutions As Compared with the Corresponding Homopolymer Solutions: Experiment and Theory

Xiong¹,

Eckelt²,

Zhang³

et al. 2009

Macromolecules

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The interaction of butadiene−styrene block copolymers of different molecular architecture with tetrahydrofuran (THF) was studied by vapor pressure and light scattering experiments in the temperature range from 25 to 55 °C. The thus obtained Flory−Huggins interaction parameters, χ, as a function of φ, the volume fraction of the polymers, were compared with that of the corresponding homopolymers in the same solvent. The results are very similar for all block copolymers (diblock, triblock and star-shaped, butadiene in the center) and for all temperatures. In contrast to the χ (φ) curves of the homopolymers, which are always located above their tangents, the dependencies for the block copolymers exhibit a maximum in the range of moderate polymer concentrations, where the heats of dilution are close to athermal in the range of low φ values but become pronouncedly endothermal for high φ values. These findings can be well modeled by an approach considering the phenomena of chain connectivity and conformational relaxation of polymers, if one accounts for the unfavorable interactions between the monomeric units of the different blocks.

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Thermodynamic optimization of the Ru–Sc system

Cited by 8 publications

References 15 publications

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

Unpredicted but It Exists: Trigonal Sc₂Ru with a Significant Metal–Metal Charge Transfer

Thermodynamics of Block Copolymer Solutions As Compared with the Corresponding Homopolymer Solutions: Experiment and Theory

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Thermodynamic optimization of the Ru–Sc system

Cited by 8 publications

References 15 publications

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

A theoretical study of the elastic and thermal properties of ScRu compound under pressure

Unpredicted but It Exists: Trigonal Sc2Ru with a Significant Metal–Metal Charge Transfer

Thermodynamics of Block Copolymer Solutions As Compared with the Corresponding Homopolymer Solutions: Experiment and Theory

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Product

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Unpredicted but It Exists: Trigonal Sc₂Ru with a Significant Metal–Metal Charge Transfer