Equilibrium vacancy concentrations in copper investigated with the absolute technique

Hehenkamp, Th.; Berger, Walter; Kluin, J.-E.; Lüdecke, C.; Wolff, Joachim R.

doi:10.1103/physrevb.45.1998

Cited by 66 publications

(23 citation statements)

References 20 publications

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“…19,20) It is known that additional expansion can be caused by lattice vacancies. 21) It has been found that carbon vacancies in VC significantly increase the thermal expansion coefficient. 22) As is well known, nonmetal vacancies were generally found in MAX phases.…”

Section: Computational Detailsmentioning

confidence: 99%

First-Principles Study on Thermodynamic Properties of Ti2AlC and Ti2SC

Sun

Hashimoto

et al. 2009

Mater. Trans.

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First-principles calculations of the thermodynamic properties of Ti 2 AlC and Ti 2 SC were carried out. The temperature dependence of bulk modulus, the pressure dependence of normalized volume V=V 0 , thermal expansion coefficient, specific heats, and Debye temperature were successfully obtained through the quasi-harmonic Debye model in the temperature range from 0 to 1000 K and the pressure range from 0 to 50 GPa. The calculated results were compared with available experimental data. The effects of the bonding strength of Ti-S and Ti-Al on the thermodynamic properties were discussed.

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Section: Computational Detailsmentioning

confidence: 99%

First-Principles Study on Thermodynamic Properties of Ti2AlC and Ti2SC

Sun

Hashimoto

et al. 2009

Mater. Trans.

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“…These calculations were performed by LDA, PBE, and PBEsol. The presently suggested experimental data are also listed when available on the basis of experimental data[3,5,6,8,[56][57][58][59] shown in Supplemental Materials.…”

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confidence: 99%

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

et al. 2016

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A vast number of materials properties and phenomena are regulated by diffusion. However, diffusion coefficients from experiments and calculations are far from complete. Here, we report a compilation of vacancy formation energies ( ), vacancy migration energies ( ), vacancy activation energies ( ), vacancy concentrations (C Va ), and vacancy-mediated self-diffusion coefficients (D Va ) as a function of temperature for 82 pure elements in bcc, fcc, and hcp structures by means of a comprehensive first-principles study. We assess the accuracy of four exchange-correlation (X-C) functionals for first-principles calculations, including the local density approximation (LDA), two generalized gradient approximations (PW91 and PBE), andPBEsol  the focus of the present work. To gain temperature-dependent diffusion properties, transition state structure searches are performed by the climbing image nudged elastic band

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“…Since these pioneering works, the differential dilatometry method was significantly improved in sensitivity and accuracy. The recent data of Hehenkamp's group from Göttingen represent the most accurate data measured so far. Recent progress in the dilatometry techniques and especially the application of relaxation dilatometry was documented in Ref.…”

Section: Advances In Experimental Techniquesmentioning

confidence: 97%

Perspectives on point defect thermodynamics

Rogal

Divinski

Finnis

et al. 2013

Physica Status Solidi (b)

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We review and discuss methods for including the role of point defects in calculations of the free energy, composition and phase stability of elements and compounds. Our principle aim is to explain and to reconcile, with examples, the perspectives on this problem that are often strikingly different between exponents of CALPHAD, and others working in the overlapping fields of physics, chemistry and materials science. Current methodologies described here include the compound energy formalism of CALPHAD, besides the rather different but related canonical and grand-canonical formalisms. We show how the calculation of appropriate defect formation energies should be formulated, how they are included in the different formalisms and in turn how these yield equilibrium defect concentrations and their contribution to free energies and chemical potentials. Furthermore, we briefly review the current state-of-the-art and challenges in determining point defect properties from first-principles calculations as well as from experimental measurements.

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Equilibrium vacancy concentrations in copper investigated with the absolute technique

Cited by 66 publications

References 20 publications

First-Principles Study on Thermodynamic Properties of Ti<SUB>2</SUB>AlC and Ti<SUB>2</SUB>SC

First-Principles Study on Thermodynamic Properties of Ti<SUB>2</SUB>AlC and Ti<SUB>2</SUB>SC

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

Perspectives on point defect thermodynamics

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