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    The formation and dissociation energy of vacancies in cementite: A first-principles study

    , Article Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms ; Volume 502 , 2021 , Pages 157-163 ; 0168583X (ISSN) Mehrdad Zamzamian, S ; Amirhossein Feghhi, S ; Samadfam, M ; Sharif University of Technology
    Elsevier B.V  2021
    Because of the possibility of various types of vacancies in cementite due to its crystalline structure, the focus of this paper was only on vacancies. In this regard, the formation energies of single, two, three and four vacancies of over than 120 different cases were calculated using first-principles method. For the case of single vacancy, the results were in three values of ~1.63, 1.39 and 0.78 eV according to iron vacancies at general positions, iron vacancies located on mirror planes and carbon vacancies in the interstitial positions, respectively. The results for the case of two, three and four vacancies were between from 2.10 to 3.34 eV, from 3.92 to 5.10 eV and from 4.77 to 6.33 eV,... 

    Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first-principles simulations

    , Article Journal of Chemical Physics ; Volume 137, Issue 19 , 2012 ; 00219606 (ISSN) Negreiros, F. R ; Taherkhani, F ; Parsafar, G ; Caro, A ; Fortunelli, A ; Sharif University of Technology
    The energetics and kinetic energy barriers of vacancy/atom exchange in a 37-atom truncated octahedron Ag-Pt binary cluster in the Ag-rich range of compositions are investigated via a first-principles atomistic approach. The energy of the local minima obtained considering various distributions of a single vacancy and a few Pt atoms within the cluster and the energy barriers connecting them are evaluated using accurate density-functional calculations. The effects of the simultaneous presence of a vacancy and Pt atoms are found to be simply additive when their distances are larger than first-neighbors, whereas when they can be stabilizing at low Pt content due to the release of strain by the... 

    Modeling comparison of graphene nanoribbon field effect transistors with single vacancy defect

    , Article Superlattices and Microstructures ; Volume 97 , 2016 , Pages 28-45 ; 07496036 (ISSN) Nazari, A ; Faez, R ; Shamloo, H ; Sharif University of Technology
    Academic Press  2016
    In this paper, some important circuit parameters of a monolayer armchair graphene nanoribbon (GNR) field effect transistor (GNRFET) in different structures are studied. Also, these structures are Ideal with no defect, 1SVGNRFET with one single vacancy defect, and 3SVsGNRFET with three SV defects. Moreover, the circuit parameters are extracted based on Semi Classical Top of Barrier Modeling (SCTOBM) method. The I-V characteristics simulations of Ideal GNRFET, 1SVGNRFET and 3SVsGNRFET are used for comparing with SCTOBM method. These simulations are solved with Poisson-Schrodinger equation self-consistently by using Non- Equilibrium Green Function (NEGF) and in the real space approach. The... 

    Improving ION / IOFF and sub-threshold swing in graphene nanoribbon field-effect transistors using single vacancy defects

    , Article Superlattices and Microstructures ; Volume 86 , October , 2015 , Pages 483-492 ; 07496036 (ISSN) Nazari, A ; Faez, R ; Shamloo, H ; Sharif University of Technology
    Academic Press  2015
    Graphene nanoribbon field effect transistors are promising devices for beyond-CMOS nanoelectronics. Graphene is a semiconductor material with zero bandgap and its bandgap must be changed. One of the opening bandgap methods is using graphene nanoribbons. By applying a defect, there is more increase on band gap of monolayer armchair graphene nanoribbon field effect transistor. So, by applying more than one defect, we can reach to much more increase in bandgap of graphene nanoribbon field effect transistors (GNRFET). In this paper, double-gated monolayer armchair graphene nanoribbon field effect transistors (GNRFET) with one single vacancy (1SV) defect (so-called 1SVGNRFET)are simulated and... 

    Fracture analysis of monolayer graphene sheets with double vacancy defects via MD simulation

    , Article Solid State Communications ; Volume 151, Issue 17 , 2011 , Pages 1141-1146 ; 00381098 (ISSN) Ansari, R ; Motevalli, B ; Montazeri, A ; Ajori, S ; Sharif University of Technology
    Carbon nanostructures such as carbon nanotubes (CNTs) and graphene sheets have attracted great attention due to their exceptionally high strength and elastic strain. These extraordinary mechanical properties, however, can be affected by the presence of defects in their structures. When a material contains multiple defects, it is expected that the stress concentration of them superposes if the separation distances of the defects are low, which causes a more reduction of the strength. On the other hand, it is believed that if the defects are far enough such that their affected areas are distinct, their behavior is similar to a material with single defect. In this article, molecular dynamics...