Searched for: faculty%3A%22Mechanical%252C%255C+Maritime%255C+and%255C+Materials%255C+Engineering%22
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Zhang, X. (author), Sluiter, M.H.F. (author)Cluster expansions have proven a very useful tool to model thermodynamics and kinetics of substitutional alloys in metallic, ionic, and even covalently bonded systems. Cluster expansions are usually obtained with the structure inversion method in which the energies, or other relevant property, of a set of structures are used to obtain expansion...journal article 2015
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Körmann, F. (author), Ma, D. (author), Belyea, D.D. (author), Lucas, M.S. (author), Miller, C.W. (author), Grabowski, B. (author), Sluiter, M.H.F. (author)The critical temperature and saturation magnetization for four- and five-component FCC transition metal alloys are predicted using a formalism that combines density functional theory and a magnetic mean-field model. Our theoretical results are in excellent agreement with experimental data presented in both this work and in the literature. The...journal article 2015
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De Jong, M. (author), Kacher, J. (author), Sluiter, M.H.F. (author), Qi, L. (author), Olmsted, D.L. (author), Van de Walle, A. (author), Morris, J.W. (author), Minor, A.M. (author), Asta, M. (author)Density-functional-theory calculations of twin-boundary energies in hexagonal close packed metals reveal anomalously low values for elemental Tc and Re, which can be lowered further by alloying with solutes that reduce the electron per atom ratio. The anomalous behavior is linked to atomic geometries in the interface similar to those observed in...journal article 2015
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Zhang, X. (author), Sluiter, M.H.F. (author)Vacancy properties in concentrated alloys continue to be of great interest because nowadays ab initio supercell simulations reach a scale where even defect properties in disordered alloys appear to be within reach. We show that vacancy properties cannot generally be extracted from supercell total energies in a consistent manner without a...journal article 2015
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- De Jong, M. (author), Chen, W. (author), Angsten, T. (author), Jain, A. (author), Notestine, R. (author), Gamst, A. (author), Sluiter, M.H.F. (author), Krishna Ande, C. (author), Van der Zwaag, S. (author), Plata, J.J. (author), Toher, C. (author), Curtarolo, S. (author), Ceder, G. (author), Persson, K.A. (author), Asta, M. (author) journal article 2015
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Govaerts, K. (author), Sluiter, M.H.F. (author), Partoens, B. (author), Lamoen, D. (author)In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb...journal article 2014
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- Ande, A.K. (author), Sluiter, M.H.F. (author) journal article 2012
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Klymko, T. (author), Sluiter, M.H.F. (author)The solubility product of NbC in low alloyed steel is computed from electronic density functional methods including the effects of electronic, vibrational, and magnetic excitations. Although many simplifications are made in the computations, agreement with experimental data is within the scatter of the latter. The T = 0 K terms dominate in the...journal article 2012
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Govaerts, K. (author), Sluiter, M.H.F. (author), Partoens, B. (author), Lamoen, D. (author)Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb...journal article 2012
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Tasci, E.S. (author), Sluiter, M.H.F. (author), Pasturel, A. (author), Jakse, N. (author)First-principles electronic structure calculations predict the existence of a crystalline compound in the Au-Ge system. The structure is found by matching the theoretically determined local atomic structure in the liquid state with that for experimentally known crystal structures in other alloys. Subsequently, the best matching crystalline...journal article 2010
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Pasturel, A. (author), Tasci, E.S. (author), Sluiter, M.H.F. (author), Jakse, N. (author)We report the results of first-principles molecular-dynamics simulations for liquid and undercooled eutectic Au81Si19 alloys at various temperatures. Through comparisons between Au81Si19 and Au liquids, we show the strong effects of Si alloying on the atomic-scale structure, namely the occurrence of a well-defined chemical short-range order and...journal article 2010
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Sluiter, M.H.F. (author)Several tetrahedrally close-packed (tcp) phases, such as ?-W, ?-Ta, and ?-U, are believed to be stabilized by impurities. Here we analyze the various ways in which impurities can be dissolved in tcp structures paying special attention to interstitial configurations in the ?-W (A15) structure. We find that at most there are only seven...journal article 2009
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Sluiter, M.H.F. (author), Pasturel, A. (author)The site occupation in the Cr-Ru and Cr-Os ? phases is computed as a function of temperature. Generally, in ? phases the larger atoms occupy the sites with larger coordinations numbers, as can be explained on the basis of atomic-size and electronic structure. However, for Cr2Ru and Cr2Os the atomic-size argument predicts that Ru and Os occupy...journal article 2009
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Vinograd, V.L. (author), Sluiter, M.H.F. (author), Winkler, B. (author)The thermodynamic mixing properties of a binary (AxB1?x)R solid solution are evaluated from the enthalpies of supercell structures Am?2B2Rm and Bm?2A2Rm, where m is the number of the exchangeable sites in the supercell. The excess enthalpies of these structures are converted into concentration-dependent pairwise effective cluster interactions Jn...journal article 2009
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Simonovic, D. (author), Sluiter, M.H. (author)Activation energies for vacancy-mediated impurity diffusion in face-centered-cubic aluminum have been computed ab initio for all technologically important alloying elements, as well as for most of the lanthanides. The so-called five-frequency rate model is used to establish the limiting vacancy interchange process. Many elements were shown to be...journal article 2009
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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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- Bahramy, M.S. (author), Sluiter, M.H.F. (author), Kawazoe, Y. (author) journal article 2007
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- Sluiter, M.H.F. (author), Colinet, C. (author), Pasturel, A. (author) journal article 2006
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- Geng, H.Y. (author), Sluiter, M.H.F. (author), Chen, N.X. (author) journal article 2006
Searched for: faculty%3A%22Mechanical%252C%255C+Maritime%255C+and%255C+Materials%255C+Engineering%22
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