On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system

Liu, Xuan L.; VanLeeuwen, Brian K.; Shang, Shun Li; Du, Yong; Liu, Zhe

doi:10.1016/j.commatsci.2014.10.056

Cited by 35 publications

(17 citation statements)

References 50 publications

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“…(14). Using instead the Poisson ratio calculated in AEL, σ AEL , the overall correlations are improved by about 5%, from 0.880 to 0.928, in the agreement with previous work on metals [135]. The correlations for anisotropic materials, such as the body-centred tetragonal set examined here, improved even more, demonstrating the significance of a direct evaluation of the Poisson ratio.…”

Section: Discussionsupporting

confidence: 87%

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Toher

Oses

Plata

et al. 2017

Phys. Rev. Materials

114

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Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed "Automatic Elasticity Library" with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermo-elastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Grüneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schlömann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermo-elastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the appendix.

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Section: Discussionsupporting

confidence: 87%

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Toher

Oses

Plata

et al. 2017

Phys. Rev. Materials

114

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“…Here, the equilibrium properties V 0 , B 0 , and B' are estimated from the EOS of Equation (A2). The methodology by Liu et al 29 was used to calculate the scaling factor of Al 2 O 3 :…”

Section: Appendix (A1) Computational Methodologymentioning

confidence: 99%

Powder chemistry effects on the sintering of MgO‐doped specialty Al₂O₃

et al. 2018

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In this work, we investigate the effects of powder chemistry on the sintering of MgO‐doped specialty alumina. The stages at which MgO influences densification of Al2O3 were identified by comparing dilatometry measurements and the sintering kinetics of MgO‐free and MgO‐doped specialty alumina powders. MgO is observed to reduce the grain boundary thickness during densification using TEM. We show that MgO increases the solubility of SiO2 in alumina grains near the boundaries using EDS. First‐principles DFT calculations demonstrate that the co‐dissolution of MgO and SiO2 in alumina is thermodynamically favored over the dissolution of MgO or SiO2 individually in alumina. This study experimentally demonstrates for the first time that removal of SiO2 from the grain boundaries is a key process by which MgO enhances the sintering of alumina.

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“…At a given temperature and pressure (zero external pressure used herein for simplicity), the equilibrium volume of a state i ,

V_{i}

, of a substance is determined when its Helmholtz energy, defined as

F_{i} = E_{i} - T S_{i}

, is minimized, where the entropy of the state,

S_{i}

, is typically obtained from quasi-harmonic first-principles phonon calculations or Debye models including both vibrational and thermal electronic contributions [17,18,19,20]. It should be noted that the phonon calculations are usually based on the potential energy at 0 K. In the cases where the vibrational energy of the ground state reaches the potential energy of metastable states, the calculated vibrational energy of the substance contains thus vibrational contributions from both the ground state and the metastable state at temperatures close to 0 K, representing the quantum origin of the vibrational energy for thermal expansion.…”

Section: Statistical Mechanics Of Ground and Metastable States Andmentioning

confidence: 99%

Fundamentals of Thermal Expansion and Thermal Contraction

2017

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Thermal expansion is an important property of substances. Its theoretical prediction has been challenging, particularly in cases the volume decreases with temperature, i.e., thermal contraction or negative thermal expansion at high temperatures. In this paper, a new theory recently developed by the authors has been reviewed and further examined in the framework of fundamental thermodynamics and statistical mechanics. Its applications to cerium with colossal thermal expansion and Fe3Pt with thermal contraction in certain temperature ranges are discussed. It is anticipated that this theory is not limited to volume only and can be used to predict a wide range of properties at finite temperatures.

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On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system

Cited by 35 publications

References 50 publications

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Powder chemistry effects on the sintering of MgO‐doped specialty Al₂O₃

Fundamentals of Thermal Expansion and Thermal Contraction

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On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system

Cited by 35 publications

References 50 publications

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Powder chemistry effects on the sintering of MgO‐doped specialty Al2O3

Fundamentals of Thermal Expansion and Thermal Contraction

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Product

Resources

About

Powder chemistry effects on the sintering of MgO‐doped specialty Al₂O₃