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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,... 

    Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory

    , Article Journal of Molecular Liquids ; Volume 260 , 15 June , 2018 , Pages 423-435 ; 01677322 (ISSN) Safdari, F ; Shamkhali, A. N ; Tafazzoli, M ; Parsafar, G ; Sharif University of Technology
    Elsevier B.V  2018
    In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated... 

    Effects of particle size, shape and crystal structure on the formation energy of Schottky vacancies in free-standing metal nanoparticles: A model study

    , Article Physica B: Condensed Matter ; Volume 406, Issue 20 , October , 2011 , Pages 3777-3780 ; 09214526 (ISSN) Delavari H., H ; Madaah Hosseini, H. R ; Simchi, A ; Sharif University of Technology
    A simplified model based on cohesive energy is proposed to estimate the formation energy of Schottky vacancies (VFE) in free-standing metal nanoparticles with BCC and FCC crystal structures. To study the effect of particle size and shape, the surface energy, elastic contraction and average coordination number of particles at the surface and core was considered. It is shown that the energy of vacancy formation in FCC nanoparticles increases with decreasing the size while the effect of particle shape (sphere, cubic and icosahedral) is marginal. In spite of this behavior, BCC nanoparticles exhibit a critical particle size at around 25 Å, at which a minimum VFE is attained. Additionally, the...