Searched for: subject%3A%22ab%255C-initio%255C%2Bcalculations%22
(1 - 11 of 11)
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Ikeda, Yuji (author), Körmann, F.H.W. (author)
Interstitial alloying has become an important pillar in tuning and improving the materials properties of high-entropy alloys, e.g., enabling interstitial solid-solution hardening and for tuning the stacking fault energies. In this work we performed ab initio calculations to evaluate the impact of interstitial alloying with nitrogen on the fcc...
journal article 2021
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Zhang, Shasha (author), Cizek, Jakub (author), Yao, Zhengjun (author), Oleksandr, Moliar (author), Kong, Xiangshan (author), Liu, Changsong (author), van Dijk, N.H. (author), van der Zwaag, S. (author)
Self healing of early stage radiation damage by site selective solute segregation is a promising approach to extend the lifetime of nuclear reactor components. In the present study, the creation and autonomous healing of irradiation-induced damage is investigated in pure Fe and high purity Fe–Au and Fe–Cu model alloys. To create radiation...
journal article 2020
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Shi, W. (author)
High efficiency, low cost, and long stability are three key factors for the wide application of photovoltaics (PV) which are currently intensively studied in order to meet the increasing global renewable energy demand. Currently, the PV market is mainly based on silicon. However, solar cells based on silicon may not be capable to meet the long...
doctoral thesis 2019
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Sohn, Seok Su (author), Kwiatkowski da Silva, Alisson (author), Ikeda, Yuji (author), Körmann, F.H.W. (author), Lu, Wenjun (author), Choi, Won Seok (author), Gault, Baptiste (author), Ponge, Dirk (author), Neugebauer, Jörg (author), Raabe, Dierk (author)
Severe lattice distortion is a core effect in the design of multiprincipal element alloys with the aim to enhance yield strength, a key indicator in structural engineering. Yet, the yield strength values of medium- and high-entropy alloys investigated so far do not substantially exceed those of conventional alloys owing to the insufficient...
journal article 2019
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Fang, C. (author), Mohammadi, V. (author), Nihtianova, S. (author), Sluiter, M.H.F. (author)
Abstract Deposition of a thin B layer via decomposition of B2H6 on Si (PureB process) produces B-Si junctions which exhibit unique electronic and optical properties. Here we present the results of our systematic first-principles study of BHn (n=0-3) radicals on Si(100)2x1:H surfaces, the initial stage of the PureB process. The calculations...
journal article 2017
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Verzijl, C.J.O. (author), Seldenthuis, J.S. (author), Thijssen, J.M. (author)
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a...
journal article 2013
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Anastasopol, A. (author), Eijt, S.W.H. (author), Schut, H. (author), Mulder, F.M. (author), Plazaola, F. (author), Dam, B. (author)
Mg-Ti compounds are attractive candidates as hydrogen storage materials for their fast sorption kinetics and high storage capacity. In this context, an investigation of their thermal stability is of great importance. The thermal stability of MgyTi1-y thin films was investigated using positron annihilation spectroscopy. Despite the positive...
journal article 2012
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Singh, S. (author), Eijt, S.W.H. (author)
We report ab initio calculations based on density-functional theory, of the vacancy-mediated hydrogen migration energy in bulk NaH and near the NaH(001) surface. The estimated rate of the vacancy mediated hydrogen transport, obtained within a hopping diffusion model, is consistent with the reaction rates of H-D exchange in nano-NaH at the...
journal article 2008
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Morisato, T. (author), Ohno, K. (author), Ohtsuki, T. (author), Hirose, K. (author), Sluiter, M. (author), Kawazoe, Y. (author)
Carrying out a first-principles calculation assuming linear relationship between the electron density at Be nucleus and the electron-capture (EC) decay rate, we explained why 7Be@C60 shows higher EC decay rate than 7Be crystal, which was originally found experimentally by Ohtsuki et al. [Phys. Rev. Lett. 93, 112501 (2004)]. From the results of...
journal article 2008
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Marsman, M. (author)
The optical characteristics of the Ce3+ ion are largely determined by the geometry of the direct environment of the cerium-ion, and are often very sensitive to changes in this environment. These changes are for example periodic changes because of thermal movements of the atoms in the grid, but also because of static changes such as an optical...
doctoral thesis 2001
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Kemner, E. (author), De Schepper, I.M. (author), Kearley, G.J. (author), Jayasooriya, U.A. (author)
We calculate the spectrum of internal vibrations of a single ferrocene Fe(C5H5)2 molecule using ab initio density functional theory (without free parameters) and compare this with inelastic neutron scattering data on ferrocene in the solid state at 28 K. Due to the good agreement, we can assign each vibrational mode to each observed peak in the...
journal article 2000
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