Calculated thermal properties of metals

Moruzzi, V. L.; Janak, J. F.; Schwarz, K.

doi:10.1103/physrevb.37.790

Cited by 832 publications

(492 citation statements)

References 17 publications

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“…The full-potential linearized augmented plane wave method in film geometry 25,26 as implemented in the FLEUR code was used and the local density approximation 27 to the density functional theory was employed. Spin-orbit coupling was included in the selfconsistent calculations.…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations

et al. 2005

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The surface structure of Bi͑111͒ was investigated by low-energy electron diffraction ͑LEED͒ intensity analysis for temperatures between 140 and 313 K and by first-principles calculations. The diffraction pattern reveals a ͑1 ϫ 1͒ surface structure and LEED intensity versus energy simulations confirm that the crystal is terminated with a Bi bilayer. Excellent agreement is obtained between the calculated and measured diffraction intensities in the whole temperature range. The first interlayer spacing shows no significant relaxation at any temperature while the second interlayer spacing expands slightly. The Debye temperatures deduced from the optimized atomic vibrational amplitudes for the two topmost layers are found to be significantly lower than in the bulk. The experimental results for the relaxations agree well with those of our first-principles calculation.

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Section: Ab Initio Calculationsmentioning

confidence: 99%

Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations

et al. 2005

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“…Using experimentally determined autowave lengths λ and propagation rates Considering the accuracy of theoretical calculations, we conclude that further improvement of the calculated parameters can be achieved by going beyond the DebyeGrüneisen theory of Ref. [24] and calculating the transverse elastic wave rate directly from ab initio elastic constants. Though this path is substantially more time consuming, it should lead to higher accuracy of the determination of microscopic parameters for the description of localized plastic flow auto-waves, especially in hexagonal and magnetic alloys.…”

Section: Discussionmentioning

confidence: 99%

“…Despite its simplicity, the approach has been shown to give reliable results for pure metals [24], as well as for alloys [25,26].…”

Section: Theoretical Calculations Of Materials Specific Microscopic Pmentioning

confidence: 99%

“…In addition, we employed the Debye-Grüneisen theory of Ref. [24] that relates  V to share modulus S and suggests to estimating S from bulk modulus B via relation S~0.3B, giving the final expression for the rate of transverse elastic waves:…”

Section: Theoretical Calculations Of Materials Specific Microscopic Pmentioning

confidence: 99%

“…This is a reasonable approximation for establishing qualitative correlations between macroscopic and microscopic parameters, which is the main goal of the present work. Modified Morse equation of state [24] was used to fit energy dependences on volume for each system considered in this study. Table II summarizes calculated values of d and  V for the systems studied experimentally in this work.…”

Section: Theoretical Calculations Of Materials Specific Microscopic Pmentioning

confidence: 99%

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Significant correlation between macroscopic and microscopic parameters for the description of localized plastic flow auto-waves in deforming alloys

Баранникова

Ponomareva

Зуев

et al. 2012

Solid State Communications

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Understanding of mechanical properties of materials and a possibility to predicting them from ab initio calculations have fundamental importance for solid state theory. In this work we establish a significant correlation between the product of the macroscopic parameters of localized plastic flow auto-waves in deforming alloys, their length and propagation rate and the product of the microscopic (lattice) parameters of these materials, the spacing between close-packed planes of the lattice and the rate of transverse elastic waves. Thus, these products can be regard as invariants of plastic and elastic deformation processes, respectively. Moreover, the established regularity suggests that the elastic and the plastic processes simultaneously involved in the deformation are closely related. Our work also demonstrates that ab initio simulations can be used for the prediction of parameters of localized plastic flow auto-waves in deforming alloys.

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