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Search: db:Swepub > Other academic/artistic > Uppsala University > Other publication > Ahuja Rajeev

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  • Edin, Emil, et al. (author)
  • interfaceBuilder, a python tool for building and analyzing interfaces suitable for use in large screening applications
  • Other publication (other academic/artistic)abstract
    • Interfaces in materials are of importance in a large number of applications. In order to gain a better understanding of interfaces, their structures, their properties, and processes related to them and to be able to predict which interfaces are most likely to form, easy to use tools are needed for finding, constructing, storing and analyzing interfaces. Presented here is a free python package which allows for the finding and storing of the lowest strain interfaces between base structures at different relative rotations. Further, the package allows for fast and easy analysis of interface datasets by including standardized containers for interface properties and a large number of tools designed for visualization and analysis of geometric parameters as well as properties calculated using third party software and loaded back in to the original dataset. The package is well suited to be part of large scale screening searches of interface parameters which is demonstrated here by the calculation of the work of adhesion for 5000 interfaces, each with three different relative translations, in the interface system made up of the [100]/[110] surfaces of BCC W. 
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  • Edin, Emil, et al. (author)
  • Study of C diffusion in WC/W boundaries using Adaptive Kinetic Monte Carlo
  • Other publication (other academic/artistic)abstract
    • Wear of WC/Co tools during turning of Ti-alloys is a big concern within the tooling industry. The wear is mainly attributed chemical wear in the form of diffusion/dissolution of tool material in the material of the workpiece. The reasons for these processes being so pronounced are in large part due to the low thermal conductivity of Ti which results in very high cutting zone temperatures. Experimental investigations have shown that a layer of BCC W forms on the outermost WC grains in contact with the workpiece. The process by which this layer forms must be through the diffusion of C away from the tool as W is only present in the contact in the form of tool material. The rate of this C diffusion is of importance in understanding the atomic scale processes responsible for the observed wear. In this work Kinetic Monte-Carlo is used to estimate the diffusion rate of C in WC/W interfaces and gain an understanding of the diffusion behaviour within these systems at timescales beyond previous computational investigations. The results show that C diffusion is restricted to the interface region and that it follows the paths set by the bottom surface of the BCC W, within the [10$\bar{1}$0]-I/[100] interface the estimated overall diffusion rate has a barrier of $\Delta E=1.24\pm 0.2$ eV and a pre-factor of $D_0=1.6\times10^{-8} \pm 3.8\times10^{-8}$ m$^{2}$/s estimated from calculations of the Mean Square Displacement at temperatures of 1173 K, 1073 K, 973 K and 873 K.
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  • Hussain, Tanveer, 1981-, et al. (author)
  • Transition Metals Doped MgH2 for Hydrogen Storage: A Hybrid Density Functional Calculations
  • 2013
  • Other publication (other academic/artistic)abstract
    • In this study, we have investigated the structural, electronic and thermodynamicproperties of MgH2 doped with selected transition metals (TMs) by means of hybriddensity functional theory (PBE0). On the structural side, the calculated latticeparameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to allthe other dopants indicating volumetrically increased hydrogen density. Except Fe, allthe dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu,Nb, Ni and V proving more efficient than others studied TM’s. The electronicproperties have been studied by density of states and correlated with hydrogenadsorption energies.
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  • Result 1-10 of 34
Type of publication
other publication  (34)Undo refine
Type of content
other academic/artistic  (34)Undo refine
Author/Editor
Ahuja, Rajeev (23)Undo refine
Ahuja, Rajeev, 1965- (11)
Ramzan, Muhammad, 19 ... (7)
Luo, Wei (4)
Ottosson, Henrik (4)
Scheicher, Ralph H. (4)
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Johansson, Robert (3)
Banerjee, Amitava (3)
Blomqvist, Andreas (3)
Leifer, Klaus (3)
Chakraborty, Sudip (3)
Rensmo, Håkan (2)
Boschloo, Gerrit (2)
Schmitt, Thorsten (2)
Mattesini, Maurizio (2)
Eriksson, Olle (2)
Johansson, Erik M. J ... (2)
Orthaber, Andreas, 1 ... (2)
Leifer, Klaus, 1965- (2)
Guo, Jinghua (2)
Li, Y. (1)
Mashimo, T. (1)
Philippe, Bertrand, ... (1)
Hjörvarsson, Björgvi ... (1)
Araujo, Carlos Moyse ... (1)
Pálsson, Gunnar K. (1)
Agelidis, Alex (1)
Suryawanshi, Rahul K ... (1)
Koujah, Lulia (1)
Patil, Chandrashekha ... (1)
Shukla, Deepak (1)
Augustsson, Andreas (1)
Fransson, J (1)
Ahlberg, Martina, 19 ... (1)
Ahlberg, Martina (1)
Mishra, Yogendra Kum ... (1)
Kádas, Krisztina (1)
Liu, P. (1)
Niklasson, Gunnar A. (1)
George, Sebastian, 1 ... (1)
Lattemann, Martina (1)
Li, Hu, 1986- (1)
Panda, Pritam Kumar, ... (1)
Alvi, Muhammad Rouf (1)
Emanuelsson, Rikard (1)
Ozaki, N. (1)
Johansson, Malin B., ... (1)
Araújo, C. Moysés (1)
Dahlstrand, Christia ... (1)
Arslanov, T. R. (1)
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University
Uppsala University  (34)Undo refine
Language
English (34)
Research subject (UKÄ/SCB)
Natural sciences (27)
Engineering and Technology (3)
Medical and Health Sciences (1)
Year
2013 (2)

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