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Temperature dependence of stacking-fault and anti-phase boundary energies in Al3Sc from ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Flerskalig materialmodellering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Flerskalig materialmodellering.
2013 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 93, no 25, 3423-3441 p.Article in journal (Refereed) Published
Abstract [en]

Temperature dependence of intrinsic stacking-fault energies (SFE) and anti-phase boundary energies (APBE) of AlSc is investigated in first-principles calculations using the axial Ising model and supercell approach. The temperature effect has been taken into consideration by including the one-electron thermal excitations in the electronic structure calculations, and vibrational free energy in the harmonic approximation as well as by using temperature dependent lattice constant. The latter has been determined within the Debye-Gruneisen model, which reproduces well the experimental data. The APBE and SFE are found to be reduced by about 10% in the temperature interval from 0 to 1000 K. It is shown that the inclusion of the free energy of lattice vibrations in the harmonic approximation increases the SFE further by about 4%. We also find a substantial contribution from local lattice relaxations in the case of APBE for the (111) plane and SFE leading to their reduction by about 30%.

Place, publisher, year, edition, pages
2013. Vol. 93, no 25, 3423-3441 p.
Keyword [en]
stacking-fault, anti-phase boundary, (AlSc)-Sc-3, EMTO, SGPM, effective cluster interactions, AIM, LPS
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-129336DOI: 10.1080/14786435.2013.810817ISI: 000323634500003Scopus ID: 2-s2.0-84883558315OAI: oai:DiVA.org:kth-129336DiVA: diva2:651742
Funder
Swedish Research Council, 15339-91505-33Vinnova
Note

QC 20130927

Available from: 2013-09-27 Created: 2013-09-27 Last updated: 2017-12-06Bibliographically approved
In thesis
1. First-principles investigations of ordering in binary alloys
Open this publication in new window or tab >>First-principles investigations of ordering in binary alloys
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Alternative title[en]
978-91-7501-880-5
Abstract [en]

The aim of the thesis is to study ordering in binary alloys on the basis of first-principles or {\it ab-initio} techniques employing density functional theory (DFT). The ordering phenomena of materials are of crucial importance for technological applications. The results of the thesis are intended to demonstrate the applicability of the first-principles calculations to provide fundamental insight to the true, namely electronic structure, nature of ordering in binary alloys.

The main part of the thesis focuses on atomic short- and long-range order phenomena in binary alloys as a function of both temperature and chemical composition in FeCo and NiCr alloys. In particular, the influence of magnetism on atomic ordering in FeCo alloys is investigated using the disordered local moment.A large number of concentration dependent effective cluster interactions, derived without the use of any adjustable parameters, are obtained by the SGPM as it is implemented in the EMTO within the CPA. The SGPM interactions can subsequently be used in thermodynamic Monte-Carlo simulations or mean field approximations to determine the ordering phenomena in binary alloys.

First-principles calculations of intrinsic stacking-fault energies (SFE) andanti-phase boundary energies (APBE) in Al$_{3}$Sc and the effects of temperature on SFE and APBE are investigated by using the axial Ising model and supercellapproach. Temperature effects have been taken into consideration byincluding the one-electron thermal excitations in the electronicstructure calculations, and vibrational free energy in the harmonicapproximation as well as by using temperature dependent lattice constants.The latter has been determined within the Debye-Gr{\"u}neisen model,which reproduces well the experimental data.

Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of B2- FeCo alloy are studied using first-principles calculations. The calculated thermal and elastic properties are found to be in good agreement withthe available measured values when the generalized gradientapproximations is used for the exchange correlation potential.The calculated finite temperature elastic constants show thatthe FeCo alloy is mechanically stable in the ordered phase.Meanwhile, a large elastic anisotropy exhibits a moderate dependence ontemperature.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. vii, 108 p.
Keyword
ordering, random, alloys
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-129313 (URN)978-91-7501-880-5 (ISBN)
Public defence
2013-10-18, B1, Brinellvagen 23, Materials Science and Engineering, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Funder
Swedish Research CouncilEU, European Research Council
Note

QC 20130927

Available from: 2013-09-27 Created: 2013-09-26 Last updated: 2013-09-27Bibliographically approved

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