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Magnetic Fe(n+1)AC(n) (n=1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory
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.
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 6Article in journal (Refereed) Published
Abstract [en]

We have investigated the structural stability and magnetism for a set of compounds Fe(n+1)AC(n) (n = 1, 2, 3, and A = Al, Si, Ge) using ab initio theory. From our calculation, we have shown that some Fe(n+1)AC(n) phases (n = 2) with the general MAX phase formula and a layered hexagonal structure that belongs to space group D-6h(4)-P6(3)/mmc can have a combination of properties of the MAX phase at the same time as having magnetism. The Fe3AlC2 phase shows the most stable ferromagnetic properties among these MAX phases and the magnetic moment is 0.73 mu(B)/Fe atom. In addition, the phase stability is predicted by comparing the total energy of the Fe2AlC and Fe2SiC phases with the total energy of the competing equilibrium phases at the corresponding composition.

Place, publisher, year, edition, pages
2008. Vol. 20, no 6
Keyword [en]
C alloys, spectroscopy, nitride, TI3SIC2
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-24642DOI: 10.1088/0953-8984/20/6/064217ISI: 000252927300018OAI: oai:DiVA.org:kth-24642DiVA: diva2:352385
Note
QC 20100920Available from: 2010-09-20 Created: 2010-09-20 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Theoretical Investigations of Compressed Materials
Open this publication in new window or tab >>Theoretical Investigations of Compressed Materials
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The use of high pressure as a tool to design new materials as well as to investigatematerials properties has become increasingly important during last one decade. The maingoal of the present thesis is to enhance the significance of the high pressure method as aquantitative tool in solid state investigations. Virtually all of the properties of solids aredirectly determined by their electronic structure. Similarly, the changes in the propertiesof solids under pressure are determined by the changes in the electronic structure underpressure. We have attempted to provide a comprehensive description of the resulting theoryin a electronic structure and the properties of condensed matter.

The theoretical basis for these investigations is the density functional theory, in combinationwith ab initio method. The study of pressure induced phase transitions for thecompounds of CaF2, Cr2GeC, Ti3SiC2, as well as V at 0 K are presented. The latticeparameters, the phase transition pressures, the equation of states, the electronic structureshave been calculated and shown a good agreement with experimental results.

A lattices dynamic study of the body center cubic (bcc) Fe under high pressure andhigh temperature is presented. The bcc iron could dynamical stabilize in the Earth innercore conditions. The unusual phase transition of bcc V under high pressure is investigatedand it is shown that the driving mechanism is electron-phonon interaction.

Finally, a method based on the LDA+U approach has been applied to study spin statetransition in FeCO3. Our results show that magnetic entropy play a significant role in spinstate transition.

Place, publisher, year, edition, pages
Stockholm: KTH, 2010. 34 p.
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-24641 (URN)9789174157352 (ISBN)
Public defence
2010-10-08, Sal D3, Lindstedtsvägen 5, KTH, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20100920Available from: 2010-09-20 Created: 2010-09-20 Last updated: 2010-09-22Bibliographically approved

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