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Atomistic Simulation of Surface Effects on Magnetic Properties of Alloy Nanomaterials

Liu, Zhenyu (2018) Atomistic Simulation of Surface Effects on Magnetic Properties of Alloy Nanomaterials. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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In the magnetic recording industry, L10 ordered CoPt and FePt nanoparticles have been considered as promising material candidates to advance the recording density beyond 1Tbit/in2. Compared with their bulk form, these alloy nanoparticles exhibit inferior magnetic properties. Surface effects, which are much more pronounced in nanometer scale, have been suggested to contribute to the deteriorated properties. In this work, surface related phenomena in these alloys are explored using atomistic simulation method.
Density Functional Theory (DFT) calculations on the surface segregation effect have been performed in cuboidal, cuboctahedral nanoparticles and the related low index surfaces of L10 ordered CoPt alloy. Pt surface segregation to the outermost surface is found thermodynamically favorable in both nanoparticles and crystallographic surfaces. This segregation causes directly the break in structural, chemical ordering and accordingly the reduction in magnetic moment and change in magnetic anisotropy. Under 2nd order perturbation theory, the magnetic anisotropy energy on surface slabs has been associated with the change in d_(z^2 ) state density of surface Co atoms in the minority spin channel. Moreover, the magnetic properties of CoPt and FePt nanoparticles are demonstrated to be affected by particle shape using DFT calculations. This shape dependent magnetism is found correlated with the contraction in atomic spacing and local chemical composition. In addition, the surface spin canting mechanisms are identified for CoPt and FePt cuboctahedral nanoparticles. The different spin canting fashions for these two materials have been reproduced by micromagnetic simulation using Néel’s surface anisotropy model. The relationship between magnetoelastic coupling and Néel’s anisotropy constant in tetragonal lattice has been established. Through the calculation of Néel’s anisotropy constant from first principles, the different spin canting mechanisms have been explained. Finally, the effect of doping Cu, Ag and Au atoms on CoPt and FePt surfaces has been investigated. The Pt surface segregation has been found suppressed by the impurity atoms and the magnetic moment of surface Co/Fe atoms is restored up to the value of corresponding bulk-terminated surface. These additive atoms are proved to be beneficial for the improvement of magnetic properties on CoPt (001) surface and FePt (100) surface.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Liu, Zhenyuzhl68@pitt.eduzhl680000-0003-2893-5396
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairWang, Guofengguw8@pitt.eduguw80000-0001-8249-4101
Committee MemberMao, Scottsxm2@pitt.edusxm20000-0003-0202-4391
Committee MemberChmielus, Markuschmielus@pitt.educhmielus0000-0002-8688-6054
Committee MemberXiong, Weiweixiong@pitt.eduweixiong0000-0002-3825-1679
Committee MemberMpourmpakis, Giannisgmpourmp@pitt.edugmpourmp0000-0002-3063-0607
Date: 25 January 2018
Date Type: Publication
Defense Date: 9 November 2017
Approval Date: 25 January 2018
Submission Date: 14 November 2017
Access Restriction: 2 year -- Restrict access to University of Pittsburgh for a period of 2 years.
Number of Pages: 133
Institution: University of Pittsburgh
Schools and Programs: Swanson School of Engineering > Materials Science and Engineering
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: Density Functional Theory, Micromagnetic Simulation, Surface Magnetism, Surface Segregation, Magnetic Anisotropy, Magnetic Moment, Cobalt Platinum Alloy, Iron Platinum Alloy, Néel's surface anisotropy, Magnetic Nanoparticle
Date Deposited: 25 Jan 2018 21:55
Last Modified: 25 Jan 2020 06:15


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