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Computational Modeling of Alloy Nanoparticle Stability

YAN, ZIHAO (2018) Computational Modeling of Alloy Nanoparticle Stability. Master's Thesis, University of Pittsburgh. (Unpublished)

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Metal nanoparticles (MNPs) are an exciting class of materials, finding applications in optical devices, electronics, drug delivery and chemical catalysis. Despite numerous applications, understanding of MNP stability is somewhat limited. First principles methods such as Density Functional Theory and semi-empirical models such as embedded atom model either suffer of high computational cost or inaccuracy. Herein, we introduce a bond-centric (BC) model to describe the cohesive energy of monometallic and bimetallic nanoparticles with arbitrary morphologies and chemical composition. We apply our BC model on a range of mono- and bi-metallic nanoparticles (nanoalloys) and demonstrate a great agreement with Density Functional Theory calculations. Moreover, we show our BC model effectively captures mixing behavior of nanoalloys through excess energy analysis. Additionally, we apply our BC model to perform energetic screening on a recently-published 23196-atom FePt nanoalloy and its homotops, offering insights of both segregation and chemical ordering behavior. The screening we performed is beyond reach of DFT because of the extremely large MNP size and number of nanoalloy conformations. Our findings are in agreement with literature. Therefore, our BC model is shown to be a powerful and computationally inexpensive tool to calculate energetics of almost any MNP, thus significantly accelerating MNP design.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
YAN, ZIHAOZIY11@pitt.eduZIY110000-0002-2640-1254
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Thesis AdvisorMpourmpakis,
Committee MemberVeser,
Committee MemberWang,
Date: 20 September 2018
Date Type: Publication
Defense Date: 11 May 2018
Approval Date: 20 September 2018
Submission Date: 15 May 2018
Access Restriction: 1 year -- Restrict access to University of Pittsburgh for a period of 1 year.
Number of Pages: 82
Institution: University of Pittsburgh
Schools and Programs: Swanson School of Engineering > Chemical Engineering
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: nanoparticles, alloys, energetics, stability
Related URLs:
Date Deposited: 20 Sep 2018 18:30
Last Modified: 20 Sep 2019 05:15


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