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Ab initio Interlayer Potentials For Metals and Alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2012 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. The ILPs are different from the usual interatomic potentials which present interaction between atoms. We use the Chen-Möbius inversion method to extract the ILPs from ab initio total energy calculations. The so obtained ILPs can be employed to investigate several physical parameters connected with the particular set of atomic layers, e.g. surface energy, stacking fault energy, elastic parameters, etc.

The interactions between the face centered cubic (fcc) (111) planes are described by two different ILPs. Using two close-packed model structures, namely the ABC stacking along the fcc ⟨111⟩ direction and AB stacking along the hcp ⟨0001⟩ direction, we demonstrate how these two ILPs are obtained via the Chen-Möbius method. Density function theory (DFT) is employed to generate the ILPs and also to compute the equilibrium structural properties of elemental metals Al, Ni, Cu, Ag, Au and Pd as well as of Pd-Ag random solid solutions.

With the so established ILPs, we adopt the supercell method and the axial interaction model to calculate the stacking fault energy along the fcc ⟨111⟩ direction, including the intrinsic stacking fault energy, extrinsic stacking fault energy and twin stacking fault energy as well as the interactions between the intrinsic stacking faults. We find that the data derived from ILPs are consistent with those obtained in direct ab initio calculations. Along the fcc ⟨111⟩ direction, we study the surface energy and surface relaxation using the ILPs. The phonon dispersions are also described.

We conclude that the interlayer potentials based on the Chen-M¨obius inversion technique may provide a new way to investigate the properties related to layers in layered materials.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2012. , 38 p.
Keyword [en]
Mobius inversion; Potentials, EMTO
National Category
Condensed Matter Physics
Research subject
Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik
URN: urn:nbn:se:kth:diva-104244ISBN: 978-91-7501-523-1OAI: diva2:563677
2012-11-23, Conferenceroom M131, MSE, KTH, Stockholm, 10:00 (English)

QC 20121101

Available from: 2012-11-01 Created: 2012-10-31 Last updated: 2012-11-01Bibliographically approved
List of papers
1. A novel potential: the interlayer potential for the fcc (111) plane family
Open this publication in new window or tab >>A novel potential: the interlayer potential for the fcc (111) plane family
2012 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 24, no 4, 045001- p.Article in journal (Refereed) Published
Abstract [en]

We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen-Mobius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes. In order to check the validity of our interlayer potential, we calculate the intrinsic stacking fault energy (gamma(sf)) and the surface energy (gamma(s)) of five metals: Al, Ni, Cu, Ag and Au. The predicted gamma(sf) and gamma(s) values are compared with the theoretical results obtained from direct calculations and also with the available experimental data. Using the interlayer potentials, we also investigate the phonon dispersion and phonon density of state in the fcc (111) plane family of the considered metals.

National Category
Physical Sciences
urn:nbn:se:kth:diva-91130 (URN)10.1088/0953-8984/24/4/045001 (DOI)000299326100002 ()2-s2.0-84855645725 (ScopusID)
Swedish Research Council

QC 20120309

Available from: 2012-03-09 Created: 2012-03-08 Last updated: 2013-11-08Bibliographically approved
2. Interlayer potentials for fcc (111) planes of Pd-Ag random alloys
Open this publication in new window or tab >>Interlayer potentials for fcc (111) planes of Pd-Ag random alloys
2012 (English)In: Computational materials science, ISSN 0927-0256, Vol. 63, 20-27 p.Article in journal (Refereed) Published
Abstract [en]

Using ab initio alloy theory in combination with the Chen-Mobius inversion method, we obtain the interaction potentials between layers of the face centered cubic (fcc) (111) plane family for elemental Pd and Ag metals and for Pd0.5Ag0.5 random alloy. Based on the interlayer potentials, we investigate properties related to the fcc (111) planes, such as the stacking fault energy, shear elastic constant, surface energy, surface relaxations, and phonon dispersion along the fcc [111] direction. The results agree well with those obtained by fully self-consistent ab initio calculations and also with the available experimental data, indicating that the properties related to the close-packed planes are well described by the interlayer potentials.

Pd-Ag alloys, Stacking fault energy, Shear elastic constant, Surface relaxations, Phonon dispersion
National Category
Physical Sciences
urn:nbn:se:kth:diva-102896 (URN)10.1016/j.commatsci.2012.05.051 (DOI)000307827500003 ()2-s2.0-84862754985 (ScopusID)
Swedish Research CouncilEU, European Research Council

QC 20121004

Available from: 2012-10-04 Created: 2012-09-28 Last updated: 2013-11-08Bibliographically approved

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