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1

Atomistic simulation of point defects behavior in ceria

Aurore Guglielmetti, Alain Chartier, Laurent van Brutzel, Jean-Paul Crocombette, Kazuhiro Yasuda, Constantin Meis, Syo Matsumura

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2008

Language:

english

File:

PDF, 435 KB

english, 2008

2

A variable-gap model for calculating free energies of helium bubbles in metals

T. Jourdan, J.-P. Crocombette

Journal:

Journal of Nuclear Materials

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

3

First-principles study with charge effects of the incorporation of iodine in UO2

Jean-Paul Crocombette

Journal:

Journal of Nuclear Materials

Year:

2012

Language:

english

File:

PDF, 870 KB

english, 2012

4

Diffusion model of the non-stoichiometric uranium dioxide

Moore, Emily, Guéneau, Christine, Crocombette, Jean-Paul

Journal:

Journal of Solid State Chemistry

Year:

2013

Language:

english

File:

PDF, 2.71 MB

english, 2013

5

threshold in iron oxides

Crocombette, J. P., Pollak, M., Jollet, F., Thromat, N., Gautier-Soyer, M.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 334 KB

english, 1995

6

Origins of the high temperature increase of the thermal conductivity of transition metal carbides from atomistic simulations

Crocombette, Jean-Paul

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 850 KB

english, 2013

7

Formation and Migration Energy of Native Defects in Silicon Carbide from First Principles: An Overview

Roma, Guido, Bruneval, Fabien, Ting, Li Ao, Bedoya Martínez, Olga Natalia, Crocombette, Jean Paul

Journal:

Defect and Diffusion Forum

Year:

2012

Language:

english

File:

PDF, 311 KB

english, 2012

8

Free energy of Xe incorporation at point defects and in nanovoids and bubbles in

Murphy, S. T., Chartier, A., Van Brutzel, L., Crocombette, J.-P.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 683 KB

english, 2012

9

Multi-scale simulation of the experimental response of ion-irradiated zirconium carbide: Role of interstitial clustering

Pellegrino, Stéphanie, Crocombette, Jean-Paul, Debelle, Aurélien, Jourdan, Thomas, Trocellier, Patrick, Thomé, Lionel

Journal:

Acta Materialia

Year:

2016

Language:

english

File:

PDF, 1.61 MB

english, 2016

10

Cell Molecular Dynamics for Cascade (CMDC): Molecular dynamics simulation of cascades for realistic ion energies

Crocombette, Jean-Paul

Journal:

Computational Materials Science

Year:

2018

Language:

english

File:

PDF, 1.12 MB

english, 2018

11

Quantitative electronic stopping power from localized basis set

Maliyov, Ivan, Crocombette, Jean-Paul, Bruneval, Fabien

Journal:

Physical Review B

Year:

2020

Language:

english

File:

PDF, 1.45 MB

english, 2020

12

Can thermal spike calculations reproduce displacement cascades?

Jean-Paul Crocombette

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2009

Language:

english

File:

PDF, 145 KB

english, 2009

13

Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation

Michel Freyss, Thierry Petit, Jean-Paul Crocombette

Journal:

Journal of Nuclear Materials

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

14

Evidence for a kinetic bias towards antisite formation in SiC nano-decomposition

G. Roma, J.-P. Crocombette

Journal:

Journal of Nuclear Materials

Year:

2010

Language:

english

File:

PDF, 445 KB

english, 2010

15

Radiation effects in lanthanum pyrozirconate

A. Chartier, J.-P. Crocombette, C. Meis, W.J. Weber, L.R. Corrales

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2006

Language:

english

File:

PDF, 184 KB

english, 2006

16

Spontaneous cationic Frenkel pair recombinations in lanthanum pyrozirconate (La2Zr2O7)

J.-P. Crocombette, A. Chartier

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2006

Language:

english

File:

PDF, 127 KB

english, 2006

17

Molecular dynamics studies of radiation induced phase transitions in La2Zr2O7 pyrochlore

Jean-Paul Crocombette, Alain Chartier

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2007

Language:

english

File:

PDF, 379 KB

english, 2007

18

Classical molecular dynamics study of primary damage created by collision cascade in a ZrC matrix

L. Van Brutzel, J.P. Crocombette

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2007

Language:

english

File:

PDF, 1.01 MB

english, 2007

19

Molecular dynamics modeling of irradiation damage in pure and uranium-doped zircon

Jean-Paul Crocombette, Dominique Ghaleb

Journal:

Journal of Nuclear Materials

Year:

2001

Language:

english

File:

PDF, 210 KB

english, 2001

20

Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide

Jean-Paul Crocombette

Journal:

Journal of Nuclear Materials

Year:

2002

Language:

english

File:

PDF, 101 KB

english, 2002

21

Molecular dynamics simulation of the α-recoil nucleus displacement cascade in zirconolite

L. Veiller, J.-P. Crocombette, D. Ghaleb

Journal:

Journal of Nuclear Materials

Year:

2002

Language:

english

File:

PDF, 589 KB

english, 2002

22

Molecular modelling of transmutation fuels and targets

Thierry Petit, Michel Freyss, Philippe Garcia, Philippe Martin, Michel Ripert, Jean-Paul Crocombette, François Jollet

Journal:

Journal of Nuclear Materials

Year:

2003

Language:

english

File:

PDF, 87 KB

english, 2003

23

Influence of the band shapes in the Anderson impurity model

F. Jollet, V. Ortiz, J.P. Crocombette

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1997

Language:

english

File:

PDF, 312 KB

english, 1997

24

Theoretical study of point defects in crystalline zircon

J.-P. Crocombette

Journal:

Physics and Chemistry of Minerals

Year:

1999

Language:

english

File:

PDF, 143 KB

english, 1999

25

Atomistic study of the thermodynamic equilibrium of nano-sized helium cavities in βSiC

Adrien Couet, Jean-Paul Crocombette, Alain Chartier

Journal:

Journal of Nuclear Materials

Year:

2010

Language:

english

File:

PDF, 515 KB

english, 2010

26

Modeling the structure of zircon (ZrSiO4): empirical potentials, ab initio electronic structure

Jean-Paul Crocombette, Dominique Ghaleb

Journal:

Journal of Nuclear Materials

Year:

1998

Language:

english

File:

PDF, 89 KB

english, 1998

27

Study of self-limiting oxidation of silicon nanoclusters by atomistic simulations

Dalla Torre, J., Bocquet, J.-L., Limoge, Y., Crocombette, J.-P., Adam, E., Martin, G., Baron, T., Rivallin, P., Mur, P.

Journal:

Journal of Applied Physics

Year:

2002

Language:

english

File:

PDF, 1.41 MB

english, 2002

28

Bonding and XPS chemical shifts in ZrSiO4 versus SiO2 and ZrO2: Charge transfer and electrostatic effects

Guittet, M., Crocombette, J., Gautier-Soyer, M.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 247 KB

english, 2001

29

Ab initio determination of electrical and thermal conductivity of liquid aluminum

Recoules, Vanina, Crocombette, Jean-Paul

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 78 KB

english, 2005

30

Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory

P. Boulet, M.J. Verstraete, J.-P. Crocombette, M. Briki, M.-C. Record

Journal:

Computational Materials Science

Year:

2011

Language:

english

File:

PDF, 603 KB

english, 2011

31

First principle study of neutral and charged self-defects in amorphous SiO2

Nicolas Richard, Layla Martin-Samos, Guido Roma, Yves Limoge, Jean-Paul Crocombette

Journal:

Journal of Non-Crystalline Solids

Year:

2005

Language:

english

File:

PDF, 161 KB

english, 2005

32

Comprehensive Nuclear Materials || Ab Initio Electronic Structure Calculations for Nuclear Materials

Crocombette, J.-P.

Year:

2012

Language:

english

File:

PDF, 1.31 MB

english, 2012

33

Plane-wave pseudopotential study of point defects in uranium dioxide

Crocombette, J. P., Jollet, F., Nga, L. Thien, Petit, T.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 133 KB

english, 2001

34

Key Role of the Cation Interstitial Structure in the Radiation Resistance of Pyrochlores

Chartier, Alain, Catillon, Gilles, Crocombette, Jean-Paul

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 385 KB

english, 2009

35

Atomistic simulations of the radiation resistance of oxides

A. Chartier, L. Van Brutzel, J.-P. Crocombette

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2012

Language:

english

File:

PDF, 434 KB

english, 2012

36

Oxygen neutral defects in silica: Origin of the distribution of the formation energies

Martin-Samos, L, Limoge, Y, Richard, N, Crocombette, J. P, Roma, G, Anglada, E, Artacho, E

Journal:

EPL (Europhysics Letters)

Year:

2004

Language:

english

File:

PDF, 130 KB

english, 2004

37

Multiscale modeling of the thermal conductivity of polycrystalline silicon carbide

Crocombette, Jean-Paul, Gelebart, Lionel

Journal:

Journal of Applied Physics

Year:

2009

Language:

english

File:

PDF, 793 KB

english, 2009

38

Oxygen and vacancies in silver: A density-functional study in the local density and generalized gradient approximations

Crocombette, Jean-Paul, de Monestrol, Henri, Willaime, F.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 177 KB

english, 2002

39

Covalency effect on cation 2p x-ray absorption spectroscopy in 3d transition-metal oxides

Crocombette, J P, Jollet, F

Journal:

Journal of Physics Condensed Matter

Year:

1996

Language:

english

File:

PDF, 209 KB

english, 1996

40

Simulation of uranium dioxide polymorphs and their phase transitions

Fossati, Paul C. M., Van Brutzel, Laurent, Chartier, Alain, Crocombette, Jean-Paul

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 4.30 MB

english, 2013

41

[IEEE 2011 IEEE PES PowerTech - Trondheim - Trondheim (2011.06.19-2011.06.23)] 2011 IEEE Trondheim PowerTech - Residuals modeling with wind data to improve short-term load forecast

Trento, S., Delenne, B., Crocombette, C.

Year:

2011

Language:

english

File:

PDF, 917 KB

english, 2011

42

The importance of the magnetic dipole term in magneto-circular x-ray absorption dichroism for 3d transition metal compounds

Crocombette, J P, Thole, B T, Jollet, F

Journal:

Journal of Physics Condensed Matter

Year:

1996

Language:

english

File:

PDF, 132 KB

english, 1996

43

Atomistic simulation of the size and orientation dependences of thermal conductivity in GaN nanowires

Wang, Zhiguo, Zu, Xiaotao, Gao, Fei, Weber, William J., Crocombette, Jean-Paul

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 448 KB

english, 2007

44

fluorite structure calculated by molecular dynamics simulations

Van Brutzel, L., Chartier, A., Crocombette, J. P.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 380 KB

english, 2008

45

Charge states of point defects in uranium oxide calculated with a local hybrid functional for correlated electrons

Crocombette, Jean-Paul, Torumba, Doru, Chartier, Alain

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 259 KB

english, 2011

46

pyrochlore

Chartier, Alain, Meis, Constantin, Crocombette, Jean-Paul, Corrales, L. René, Weber, William J.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 2.74 MB

english, 2003

47

Lattice strain of hydrogen-implanted silicon: Correlation between X-ray scattering analysis and ab-initio simulations

Rieutord, F., Mazen, F., Reboh, S., Penot, J. D., Bilteanu, L., Crocombette, J. P., Vales, V., Holy, V., Capello, L.

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 646 KB

english, 2013

48

Thermal conductivity of GaN nanotubes simulated by nonequilibrium molecular dynamics

Wang, Zhiguo, Gao, Fei, Crocombette, Jean-Paul, Zu, X. T., Yang, L., Weber, William J.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 305 KB

english, 2007

49

Ab initio formation volume of charged defects

Bruneval, Fabien, Crocombette, Jean-Paul

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 201 KB

english, 2012

50

Influence of charge states on energies of point defects and clusters in uranium dioxide

Crocombette, Jean-Paul

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 602 KB

english, 2012

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