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202 results on '"Celino, M."'

2. Angular rigidity in tetrahedral network glasses

Author

Bauchy, M., Micoulaut, M., Celino, M., and Massobrio, C.

Subjects
Condensed Matter - Disordered Systems and Neural Networks
Abstract

A set of oxide and chalcogenide tetrahedral glasses are investigated using molecular dynamics simulations. It is shown that unlike stoichiometric selenides such as GeSe$_2$ and SiSe$_2$, germania and silica display large standard deviations in the associated bond angle distributions. Within bond-bending constraints theory, this pattern can be interpreted as a manifestation of {\it {broken}} (i.e. ineffective) oxygen bond-bending constraints. The same analysis reveals that the changes in the Ge composition affects mostly bending around germanium in binary Ge-Se systems, leaving Se-centred bending almost unchanged. In contrast, the corresponding Se twisting (quantified by the dihedral angle) depends on the Ge composition and is reduced when the system becomes rigid. Our results establishes the atomic-scale foundations of the phenomelogical rigidity theory, thereby profoundly extending its significance and impact on the structural description of network glasses., Comment: 5 pages, 4 figures

Published
2010

3. Angular rigidity in tetrahedral network glasses

Author

Bauchy, M, Micoulaut, M, Celino, M, and Massobrio, C

Subjects
cond-mat.dis-nn
Abstract

A set of oxide and chalcogenide tetrahedral glasses are investigated usingmolecular dynamics simulations. It is shown that unlike stoichiometricselenides such as GeSe$_2$ and SiSe$_2$, germania and silica display largestandard deviations in the associated bond angle distributions. Withinbond-bending constraints theory, this pattern can be interpreted as amanifestation of {\it {broken}} (i.e. ineffective) oxygen bond-bendingconstraints. The same analysis reveals that the changes in the Ge compositionaffects mostly bending around germanium in binary Ge-Se systems, leavingSe-centred bending almost unchanged. In contrast, the corresponding Se twisting(quantified by the dihedral angle) depends on the Ge composition and is reducedwhen the system becomes rigid. Our results establishes the atomic-scalefoundations of the phenomelogical rigidity theory, thereby profoundly extendingits significance and impact on the structural description of network glasses.

Published
2010

5. Progetti, tecnologie e soluzioni ENEA per la transizione e la sostenibilità energetica

Author

D'Agosta, G., De Fazio, P., Prosini, P. P., Cigolotti, V., Della Pietra, M., Roca, F., Mittiga, A., De Juliis, S., Celino, M., Costanzo, E., Sabatelli, V., Roberto, R., Ponti, G., Dipinto, S., Pierro, N., Motola, V., Giocoli, A., De Bari, Isabella, D'Agosta, G., De Fazio, P., Prosini, P. P., Cigolotti, V., Della Pietra, M., Roca, F., Mittiga, A., De Juliis, S., Celino, M., Costanzo, E., Sabatelli, V., Roberto, R., Ponti, G., Dipinto, S., Pierro, N., Motola, V., Giocoli, A., and De Bari, Isabella

Subjects
Comunità energetiche, Accumulo energetico, Mobilità sostenibile, Biomasse, Bioenergia, Smart grid, Idrogeno, Smart cities
Published
2023

6. A brief summary of the progress on the EFDA tungsten materials program

Author

Rieth, M., Dudarev, S.L., Gonzalez de Vicente, S.M., Aktaa, J., Ahlgren, T., Antusch, S., Armstrong, D.E.J., Balden, M., Baluc, N., Barthe, M.-F., Basuki, W.W., Battabyal, M., Becquart, C.S., Blagoeva, D., Boldyryeva, H., Brinkmann, J., Celino, M., Ciupinski, L., Correia, J.B., De Backer, A., Domain, C., Gaganidze, E., Garcia-Rosales, C., Gibson, J., Gilbert, M.R., Giusepponi, S., Gludovatz, B., Greuner, H., Heinola, K., Höschen, T., Hoffmann, A., Holstein, N., Koch, F., Krauss, W., Li, H., Lindig, S., Linke, J., Linsmeier, Ch., Lopez-Ruiz, P., Maier, H., Matejicek, J., Mishra, T.P., Muhammed, M., Munoz, A., Muzyk, M., Nordlund, K., Nguyen-Manh, D., Opschoor, J., Ordas, N., Palacios, T., Pintsuk, G., Pippan, R., Reiser, J., Riesch, J., Roberts, S.G., Romaner, L., Rosiński, M., Sanchez, M., Schulmeyer, W., Traxler, H., Urena, A., van der Laan, J.G., Veleva, L., Wahlberg, S., Walter, M., Weber, T., Weitkamp, T., Wurster, S., Yar, M.A., You, J.H., and Zivelonghi, A.

Published
2013
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8. Recent progress in research on tungsten materials for nuclear fusion applications in Europe

Author

Rieth, M., Dudarev, S.L., Gonzalez de Vicente, S.M., Aktaa, J., Ahlgren, T., Antusch, S., Armstrong, D.E.J., Balden, M., Baluc, N., Barthe, M.-F., Basuki, W.W., Battabyal, M., Becquart, C.S., Blagoeva, D., Boldyryeva, H., Brinkmann, J., Celino, M., Ciupinski, L., Correia, J.B., De Backer, A., Domain, C., Gaganidze, E., García-Rosales, C., Gibson, J., Gilbert, M.R., Giusepponi, S., Gludovatz, B., Greuner, H., Heinola, K., Höschen, T., Hoffmann, A., Holstein, N., Koch, F., Krauss, W., Li, H., Lindig, S., Linke, J., Linsmeier, Ch., López-Ruiz, P., Maier, H., Matejicek, J., Mishra, T.P., Muhammed, M., Muñoz, A., Muzyk, M., Nordlund, K., Nguyen-Manh, D., Opschoor, J., Ordás, N., Palacios, T., Pintsuk, G., Pippan, R., Reiser, J., Riesch, J., Roberts, S.G., Romaner, L., Rosiński, M., Sanchez, M., Schulmeyer, W., Traxler, H., Ureña, A., van der Laan, J.G., Veleva, L., Wahlberg, S., Walter, M., Weber, T., Weitkamp, T., Wurster, S., Yar, M.A., You, J.H., and Zivelonghi, A.

Published
2013
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16. Turning Open Science and Open Innovation into reality

Author

Bassini S., Boccali T., Cacciaguerra S., Castelli D., Celino M., Cocco M., Di Giorgio S., Giorgetti A., Kourousias G., Locati M., Lucchesi D, Migliori S., Pappalardo G., Perini L., Petrillo C., Pugliese R., Rossi G., Ruggieri F., Smareglia R., and Tanlongo F.

Subjects
EOSC, FAIR Principles, EOSC Research and Innovation Agenda, ICDI, European Open Science Cloud
Abstract

This document summarises the views expressed by the Italian Computing and Data Initiative (ICDI) in response to the open consultation for the EOSC Strategic Research and Innovation Agenda (SRIA), closed on the 31st of August. It provides insightful input and suggestions about the current draft of the SRIA document shared with the wider EOSC community, with the aim of helping to shape the future vision of the European Open Science Cloud.

Published
2020

27. Surface properties of amorphous nanoporous GeS2

Author

Celino, M. and Celino, M.

Subjects
Molecular simulation, Glasses, Gas separation, Porous chalcogenide
Abstract

In this work molecular simulations are used to probe the gas adsorption properties of amorphous chalcogenide nanopores. A realistic atom-scale model, derived by first-principles calculations, of glassy chalcogenide surface is considered for the present study. Nitrogen adsorption and condensation at 77 K in pores of different widths are simulated for characterization purposes. The adsorption of carbon dioxide, methane, hydrogen, and their mixtures is investigated at 298 K. Analysis of the adsorption data shows nice agreement with the prediction of obtained using the Ideal Adsorbed Solution Theory. A detailed comparison with experimental literature data is also proposed and discussed. We also address the effect of the surface chemistry on the gas adsorption by studying both bare and hydrogenated chalcogenide surfaces. We show here that porous glassy chalcogenide exhibits highly selective gas adsorption properties and can strongly discriminate among gases on the basis of their interaction with the chalcogenide surface.

Published
2014

28. Strain maps at the atomic scale below Ge pyramids and domes on a Si substrate

Author

Raiteri, P, Miglio, L, Valentinotti, F, Celino, M, Celino, M., MIGLIO, LEONIDA, Raiteri, P, Miglio, L, Valentinotti, F, Celino, M, Celino, M., and MIGLIO, LEONIDA

Abstract

In this letter, the strain field below uncapped Ge islands of a different shape on a Si(001) substrate is estimated by molecular dynamics simulations at a realistic scale. Comparison to the Fourier transform maps of transmission electron micrographs, recently reported in literature, shows a very good agreement. We point out that the complex deformation in silicon, just below the edges of the Ge islands, is far from being uniaxial. The stress distribution generated by such a strain determines the range of interdot repulsion. (C) 2002 American Institute of Physics.

Published
2002

29. Silicon diffusion in competitive TiSi2 phases by molecular dynamics simulations

Author

Miglio, L, Iannuzzi, M, Raiteri, P, Celino, M, MIGLIO, LEONIDA, RAITERI, PAOLO, Celino, M., Miglio, L, Iannuzzi, M, Raiteri, P, Celino, M, MIGLIO, LEONIDA, RAITERI, PAOLO, and Celino, M.

Abstract

After a brief review of the basic properties of TiSi2 phases recently obtained by molecular dynamics simulations, we show the self-diffusing species at high temperatures in both the C54 and C49 structures to be silicon, by hopping through a first neighbours network. The kinetic parameters and the diffusion paths for Si diffusion by vacancies and interstitials are reported, pointing out that diffusion in the C49 structure by SiI vacancies is strongly favoured, due to the very low formation energy they display.

Published
2001

31. Microscopic environment of Fe in epitaxially stabilized c-FeSi

Author

Fanciulli, M, Weyer, G, Svane, A, Christensen, N, von Kanel, H, Muller, E, Onda, N, Miglio, L, Tavazza, F, Celino, M, FANCIULLI, MARCO, MIGLIO, LEONIDA, Celino, M., Fanciulli, M, Weyer, G, Svane, A, Christensen, N, von Kanel, H, Muller, E, Onda, N, Miglio, L, Tavazza, F, Celino, M, FANCIULLI, MARCO, MIGLIO, LEONIDA, and Celino, M.

Abstract

Epitaxially stabilized iron monosilicide films having the CsCl structure (c-FeSi) have been investigated by conversion electron Mossbauer spectroscopy and transmission electron microscopy. The (57)Fe Mossbauer parameters (isomer shift delta, linewidth Gamma, and quadrupole splitting Delta) are reported and discussed in terms of the local surrounding of the Fe nucleus. High statistical accuracy and resolution allowed a detailed investigation of the effects of strain and of the structural phase transformation from the epitaxially stabilized to the bulk stable phase, The phase transformation was found to proceed in a rather surprising layer by layer mechanism with smooth interfaces between the epitaxially stabilized, the bulk stable, and a third phase. Results from a molecular-dynamics simulation at constant pressure and temperature of the structural phase transition are presented and compared with the experimental findings. The isomer shift and the electric-field gradient at the Fe nucleus in the strained c-FeSi and in the third phase have been calculated using the ab initio full potential linear muffin-tin orbital method. The Mossbauer parameters of some relevant point defects in c-FeSi have likewise been calculated within this framework. [S0163-1829(99)01302-8].

Published
1999

32. Assessing the driving force of a structural distortion by the simulated evolution of the local density of states

Author

Tavazza, F, Meregalli, V, Miglio, L, Celino, M, Celino, M., MIGLIO, LEONIDA, Tavazza, F, Meregalli, V, Miglio, L, Celino, M, Celino, M., and MIGLIO, LEONIDA

Abstract

In this paper we show that the driving force leading to the metal-semiconductor structural phase transition occurring in epitaxial FeSi2 with film thickness, originates from a local Jahn-Teller distortion. This effect can be straightforwardly seen by the analysis of the site-projected density of states during a variable cell molecular dynamics for the bulk configuration. We point out that the evolution of the local density of states is a reliable and powerful tool solely provided by tight-binding molecular dynamics. [S0163-1829(99)00905-4].

Published
1999

33. Modeling Infrastructure Along the Value Chain: from Materials to System Performance

Author

Augarten, Y., Sprenger, W., Pieters, B.E., Varache, R., Bakaeva, O., Janssen, G.J.M., Guanchao, Y., Friedrich, F., Schmidt, M., Celino, M., and Hüpkes, J.

Subjects
PV System Reliability and Availability, PV SYSTEMS
Abstract

28th European Photovoltaic Solar Energy Conference and Exhibition; 3949-3952, This paper reports on progress towards the development of an infrastructure to integrate existing modelling tools, and thus allow modelling of the entire solar cell value chain, from initial material parameters to the long-term energy yield of complete PV systems. Currently, the infrastructure has been developed and successfully tested from the material to the system level, for three different cell technologies using 13 different programs across 7 European institutes. Input data can be either modelled or experimentally measured. Further work will focus on: comparison of the simulation results with experimentally measured system data; defining standard interface protocols to simplify the information transfer; and predicting the yearly energy output for installed PV systems.

Published
2013
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35. Structure, bonding and stability of transition metal silicides: a real-space perspective by tight binding potentials

Author

Turchi, PEA, Gonis, A, Colombo, L, Miglio, L, Tavazza, F, Garbelli, A, Celino, M, MIGLIO, LEONIDA, Celino, M., Turchi, PEA, Gonis, A, Colombo, L, Miglio, L, Tavazza, F, Garbelli, A, Celino, M, MIGLIO, LEONIDA, and Celino, M.

Abstract

We point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary silicides

Published
1998

36. Self-organized layered structure in epitaxially stabilized FeSi

Author

Fanciulli, M, Weyer, G, Chevallier, J, Vonkanel, H, Deller, H, Onda, N, Miglio, L, Tavazza, F, Celino, M, FANCIULLI, MARCO, MIGLIO, LEONIDA, vonKanel, H, Celino, M., Fanciulli, M, Weyer, G, Chevallier, J, Vonkanel, H, Deller, H, Onda, N, Miglio, L, Tavazza, F, Celino, M, FANCIULLI, MARCO, MIGLIO, LEONIDA, vonKanel, H, and Celino, M.

Abstract

Conversion electron Mössbauer spectroscopy and transmission electron microscopy investigations of epitaxially stabilized c-FeSi having the CsCl structure reveal a self-organized layered structure. Upon annealing the structural phase transition to the bulk stable ∈-FeSi phase leaves the superlattice periodicity intact with surprisingly sharp interfaces. A distorted CsCl phase which tranforms into the ∈-FeSi phase at a temperature slightly higher than that for the partially relaxed c-FeSi is identified in the as-grown sample. Molecular-dynamics simulations have been used to visualize and interpret the distorted phase and the structural phase transition.

Published
1997

37. Analysis of the metal-semiconductor structural phase transition in FeSi2 by tight-binding molecular dynamics

Author

Miglio, L, Meregalli, V, Tavazza, F, Celino, M, MIGLIO, LEONIDA, Celino, M., Miglio, L, Meregalli, V, Tavazza, F, Celino, M, MIGLIO, LEONIDA, and Celino, M.

Abstract

We show that tight-binding molecular dynamics provides a detailed description of the relations between structural deformations and changes in the electronic features during a Jahn-Teller process. In this case the metal-semiconductor displacitive phase transition occurring in epitaxial FeSi2 with film thickness can be correctly reproduced and interpreted by variable cell molecular dynamics for the bulk configuration. We show that it actually corresponds to a pattern of local Jahn-Teller distortions occurring at selected sites in different times, so that the configurational evolution cannot be described by a global coordinate

Published
1997

39. Metal-oxide interface in magnesium from first principles molecular dynamics

Author

Fabrizio Cleri, Celino, M., Landuzzi, F., Montone, A., Pasquini, L., Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), and Centrale Lille-Institut supérieur de l'électronique et du numérique (ISEN)-Université de Valenciennes et du Hainaut-Cambrésis (UVHC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)

Published
2012

40. Structural and thermoelastic properties of crystalline and amorphous TiSi2 phases by tight-binding molecular dynamics

Author

Iannuzzi, M, Celino, M., MIGLIO, LEONIDA, Iannuzzi, M, Miglio, L, and Celino, M

Subjects
TiSi2
Abstract

We have characterized by total-energy calculations and molecular-dynamics simulations the two crystalline phases ~ C54 and C49 ! of TiSi 2 in a wide range of temperatures. We have also produced and analyzed the amorphous and the liquid phases. Structural and thermoelastic properties are calculated and reported for all the phases. The molecular-dynamics simulations are based on an original set of parameters for the interatomic potential in the framework of the tight-binding approach. The intrinsic difference between the C54 and C49 phases is addressed and discussed by looking at the structural and the electronic properties

Published
2000

41. Thermodynamic behavior of the carbon schwarzite fcc (C-36)(2)

Author

Rosato, V, Celino, M, BENEDEK, GIORGIO, Gaito, S., Rosato, V, Celino, M, Benedek, G, and Gaito, S

Subjects
clatrati
Abstract

The thermodynamic behavior of the carbon schwarzite fcc (Formula presented) has been studied by tight-binding molecular-dynamics simulations at constant temperature and pressure. The system is totally (Formula presented) bonded and it can be represented as a folded graphite sheet made by hexagonal and heptagonal rings. The structure has a density (Formula presented) as low as (Formula presented) at (Formula presented) K and a bulk modulus B, evaluated by measuring the volume variation upon application of an external hydrostatic load, as large as (Formula presented) Mbar. At (Formula presented) K, the structure unfolds via a topological transformation, which brings the value of the topological connectivity of the structure (Formula presented) from (Formula presented) (for a cell including four molecules) to (Formula presented) (which is the value of a graphite sheet). The behavior of the structural, dynamical, and electronic-structure properties has been evaluated in the whole temperature range, below and above the temperature of the topological transition.

Published
1999

43. Metallographic and numerical studies of the role of catalyst particles of MgH2-Mg system

Author

Celino, M., Montone, A., Cleri, F., Aurora, A., Mirabile-Gattia, D., Giusepponi, S., Vittori-Antisari, M., Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), and Centrale Lille-Institut supérieur de l'électronique et du numérique (ISEN)-Université de Valenciennes et du Hainaut-Cambrésis (UVHC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)

Published
2010

44. First-principles molecular dynamics study of glassy GeS[subscript 2]: Atomic structure and bonding properties

Author

Massachusetts Institute of Technology. Department of Civil and Environmental Engineering, Coasne, Benoit Alain, Celino, M., Le Roux, S., Ori, Guido, Bouzid, A., Boero, M., Massobrio, C., Massachusetts Institute of Technology. Department of Civil and Environmental Engineering, Coasne, Benoit Alain, Celino, M., Le Roux, S., Ori, Guido, Bouzid, A., Boero, M., and Massobrio, C.

Abstract

The structure of glassy GeS[subscript 2] is studied in the framework of density functional theory, by using a fully self-consistent first-principles molecular dynamics (FPMD) scheme. A comparative analysis is performed with previous molecular dynamics data obtained within the Harris functional (HFMD) total energy approach. The calculated total neutron structure factor exhibits an unprecedented agreement with the experimental counterpart. In particular, the height of the first sharp diffraction peak (FSDP) improves considerably upon the HFMD results. Both the Ge and the S subnetworks are affected by a consistent number of miscoordinations, coexisting with the main tetrahedral structural motif. Glassy GeS[subscript 2] features a short-range order quite similar to the one found in glassy GeSe[subscript 2], a notable exception being the larger number of edge-sharing connections. An electronic structure localization analysis, based on the Wannier functions formalism, provides evidence of a more enhanced ionic character in glassy GeS[subscript 2] when compared to glassy GeSe[subscript 2].

Published
2014

45. Atomic-scale modelling of the interaction between synthetic peptides and carbon surfaces

Author

Gianese, G., Rosato, V., Fabrizio Cleri, Celino, M., Morales, P., Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), and Centrale Lille-Institut supérieur de l'électronique et du numérique (ISEN)-Université de Valenciennes et du Hainaut-Cambrésis (UVHC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)

Published
2009

46. Hydrogen storage in MgH2 matrices : a study of Mg-MgH2 interface using CPMD code on ENEA-GRID

Author

Giusepponi, S., Celino, M., Cleri, F., Montone, A., Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), and Centrale Lille-Institut supérieur de l'électronique et du numérique (ISEN)-Université de Valenciennes et du Hainaut-Cambrésis (UVHC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)

Published
2009

47. Parallel tight-binding molecular dynamics code based on integration of HPF and optimized parallel libraries

Author

Rosato V., Celino M., Rosato, V., and Celino, M.

Abstract

In this paper we describe the parallelization of a molecu­lar dynamics code, based on a Tight-Binding Hamiltonian, on a DMMP parallel platform. The data-parallel implementation has been carried out within the HPF framework, and tested on IBM SP2 architectures. The integration of an optimized parallel library routine (PESSL) for the full diagonalization of large symmetric matrices is also described. The scalability of this approach, the performance of the parallel code and that of the PESSL routine are shown. © Springer-Verlag Berlin Heidelberg 1998.

Published
1998

48. Hydrogen storage in MgH2 matrices : an ab-initio study of the Mg-MgH2 interface

Author

Giusepponi, S., Celino, M., Cleri, F., Montone, A., Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), and Centrale Lille-Institut supérieur de l'électronique et du numérique (ISEN)-Université de Valenciennes et du Hainaut-Cambrésis (UVHC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)

Published
2008

49. Search of molecular ground state via genetic algorithm; Implementation on a hybrid SIMD-MIMD platform

Author

Rosato V., Pisacane F., D’Agostino G., Celino M., Rosato, V., Pisacane, F., D’Agostino, G., and Celino, M.

Abstract

A genetic algorithm for ground-state structure optimization of a Palladium atomic cluster has been developed and ported on a SIMDMIMD parallel platform. The SIMD part of the parallel platform is represented by a Quadrics/APE100 consisting of 512 floating point units while the MIMD part is formed by a cluster of workstations. The proposed algorithm contains a part where the genetic operators are applied to the elements of the population and a part which performs a further local relaxation and the fitness calculation via Molecular Dynamics. These parts have been implemented on the MIMD part and on the SIMD one, respectively. Results have been compared to those generated by using a Simulated Annealing technique. © Springer-Verlag Berlin Heidelberg 1996.

Published
1996

50. Porting of an empirical tight-binding molecular dynamics code on MIMD platforms

Author

Celino M. and Celino, M.

Abstract

A Molecular Dynamics code, utilized for the study of atomistic models of metallic nanostructured materials, has been ported on MIMD platforms by means of the PVM message passing libraries. The nanostructured materials represent a challenging problem for the parallelization strategies due to their intrinsic dishomogeneity and to the slow relaxation toward the equilibrium configuration. The interaction potential, derived from the second moment approximation of a tight-binding Hamiltonian, the Parrinello-Rahman-Nosé and the VI order predictor-corrector Gear algorithms are implemented efficiently in the parallel code. The parallelization strategies utilized and the molecular dynamics code are described in detail. Benchmarks on several MIMD platforms allow performances evaluation and future improvements. © Springer-Verlag Berlin Heidelberg 1996.

Published
1996

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