Journal ArticleDOI
Calculation of Debye temperature for crystalline structures - A case study on Ti, Zr, and Hf
Qing Chen,Bo Sundman +1 more
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TLDR
In this article, the Debye temperature of a cubic element was calculated from the knowledge of all the elastic constants of the system, and the calculated results agree very well with the experimental data, and some empirical relationships have been observed between the high temperature entropy −Debye temperature θD(0) and the low temperature limit of the debye temperature −3.About:
This article is published in Acta Materialia.The article was published on 2001-04-02. It has received 128 citations till now. The article focuses on the topics: Debye function & Debye model.read more
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The elastic properties, elastic models and elastic perspectives of metallic glasses
TL;DR: In this article, a comprehensive review of the current state of the art of the study of elastic properties, the establishments of correlations between elastic moduli and properties/features, and the elastic models and elastic perspectives of metallic glasses is presented.
Journal ArticleDOI
Correlations between elastic moduli and properties in bulk metallic glasses
TL;DR: A survey of the elastic, mechanical, fragility, and thermodynamic properties of bulk metallic glasses and glass-forming liquids is presented in this article, where it is found that the elastic moduli of BMGs have correlations with the glass transition temperature, melting temperature, mechanical properties, and even liquid fragility.
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Effect of Al addition on mechanical properties and microstructure of refractory AlxHfNbTaTiZr alloys
TL;DR: In this article, a series of refractory AlxHfNbTaTiZr high-entropy alloys (HEAs) with an aim to improve strength, and reduce density of the very ductile base alloy Hf NbTa TiZr were developed.
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Modeling of thermodynamic properties for Bcc, Fcc, liquid, and amorphous iron
Qing Chen,Bo Sundman +1 more
TL;DR: In this paper, the thermodynamic properties of pure iron have been analyzed by using models that contain some parameters of physical significance in addition to the lattice, electronic, and magnetic components, a contribution to the heat capacity due to the excitation between two magnetic states has been considered for the fcc phase.
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Thermodynamics at the nanoscale: A new approach to the investigation of unique physicochemical properties of nanomaterials
Chun Cheng Yang,Yiu-Wing Mai +1 more
TL;DR: In this article, a review examines up-to-date research results on this cutting-edge topic, focusing on the utilization of nanothermodynamics models to investigate the size-dependent thermal stability, magnetic properties, photoelectric behaviors, thermoelectric phenomena, mechanical properties, electrical properties, etc.
References
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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