Estimation of linear thermal expansion coefficient from cohesive energy obtained by ab-initio calculation of metals and ceramics

Tsuru, Yusuke; Shinzato, Y.; Saito, Yuki; Shimazu, Megumi; Shiono, Mitsunobu; Morinaga, Masahiko

doi:10.2109/jcersj2.118.241

Cited by 20 publications

(19 citation statements)

References 10 publications

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“…5 shows clearly opposite trends of the BM and TEC, as was also observed for group IV elements, again showing the expected inverse correlation between the BM and the TEC. 55,130 Only vanadium shows a slightly different behavior with both the TEC and BM being larger than the CeO 2 values. Close investigation of the vanadium TEC in Fig.…”

Section: Bulk Modulus (Bm) and Thermal Expansion Coefficients (Tecs)mentioning

confidence: 98%

Aliovalent doping of CeO₂: DFT study of oxidation state and vacancy effects

et al. 2014

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The modification of CeO 2 properties by means of aliovalent doping is investigated within the ab-initio density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion coefficients of fluorite type Ce 1−x M x O 2−y (with M= Mg, V, Co, Cu, Zn, Nb, Ba, La, Sm, Gd, Yb, and Bi) are presented for 0.00 ≤ x ≤ 0.25. The relative stability of the dopants is discussed, and the influence of oxygen vacancies is investigated. It is shown that oxygen vacancies tend to increase the lattice parameter, and strongly decrease the bulk modulus. Defect formation energies are correlated with calculated crystal radii and covalent radii of the dopants, and are shown to present no simple trend. The previously observed inverse relation between the thermal expansion coefficient and the bulk modulus [J. Am. Ceram. Soc. 97(1), 258 (2014)] is shown to persist independent of the inclusion of charge compensating vacancies.

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Section: Bulk Modulus (Bm) and Thermal Expansion Coefficients (Tecs)mentioning

confidence: 98%

Aliovalent doping of CeO₂: DFT study of oxidation state and vacancy effects

et al. 2014

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“…The method proposed by Tsuru et al [8] offers a much simpler alternative. Inspired by the link between lattice expansion and crystalline cohesion, the authors fitted inverse relations between the experimental linear thermal expansion coefficient α l (T ) and the DFT-PW91 [14,15] cohesive energy E coh .…”

Section: A Thermal Expansion Coefficientmentioning

confidence: 99%

“…These quickly become computationally intensive. Alternatively, semiempirical approximations provide the same information at a much lower cost [8][9][10][11][12]. They significantly reduce the calculation time and effort by relating α V and T m to much simpler DFT predictors, such as the cohesive energy or the pressure derivative of the bulk modulus.…”

Section: Introductionmentioning

confidence: 99%

Ab initiobased thermal property predictions at a low cost: An error analysis

et al. 2014

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Ab initio calculations often do not straightforwardly yield the thermal properties of a material yet. It requires considerable computational efforts, for example, to predict the volumetric thermal expansion coefficient α V or the melting temperature T m from first principles. An alternative is to use semiempirical approaches. They relate the experimental values to first-principles predictors via fits or approximative models. Before applying such methods, however, it is of paramount importance to be aware of the expected errors. We therefore quantify these errors at the density-functional theory level using the Perdew-Burke-Ernzerhof functional for several semiempirical approximations of α V and T m , and compare them to the errors from fully ab initio methods, which are computationally more intensive. We base our conclusions on a benchmark set of 71 ground-state elemental crystals. For the thermal expansion coefficient, it appears that simple quasiharmonic theory, in combination with different approximations to the Grüneisen parameter, provides a similar overall accuracy as exhaustive firstprinciples phonon calculations. For the melting temperature, expensive ab initio molecular-dynamics simulations still outperform semiempirical methods.

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“…And it is closely related to the thermal expansion behavior of solids [8][9][10][11][12]. Crystals show thermal expansion when the amplitude of atoms and the space between atoms increase with the increasing temperature.…”

Section: Introductionmentioning

confidence: 99%

“…Tsuru et al studied the relationship between the CTE and the cohesive energy according to substantive experimental data of linear thermal expansion coefficient. They suggested that the CTE was inversely proportional to the cohesive energy for various metals, oxides, borides, carbides and nitrides [10]. Jung et al found that the CTE varied inversely as the melting temperature, which is generally proportional to the cohesive energy [13][14][15], for Half-Heusler compounds of MNiSn (M = Ti, Zr, Hf) [11].…”

Section: Introductionmentioning

confidence: 99%