Christophe Bichara


Théorie et Simulation Numérique



+33(0)6 62 92 28 73


+33(0)4 91 41 89 16









Modélisation / Simulation Numérique / Matériaux / Structure / Thermodynamique


- Computational Material Science - Statistical Physics and Thermodynamics - Specific interests in :

    -* Disorder, liquid matter, non crystalline materials -* Confined systems -* Carbon nanostructures



Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

Lea Atmani, Pierre-Louis Valdenaire, Roland J.-M. Pellenq, Christophe Bichara, Henri van Damme, Adri van Duin, Franz Ulm, Jean-Marc Leyssale

Energy and Fuels 34:1537-1547 (2020)10.1021/acs.energyfuels.9b03681

Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions

Yann Magnin, Emmanuel Villermaux, Hakim Amara, Christophe Bichara, Roland Pellenq

Carbon 159:504-511 (2020)10.1016/j.carbon.2019.12.025


Atomic-scale structural identification and evolution of Co-W-C ternary SWCNT catalytic nanoparticles: High-resolution STEM imaging on SiO 2

Hua An, Akihito Kumamoto, Rong Xiang, Taiki Inoue, Keigo Otsuka, Shohei Chiashi, Christophe Bichara, Annick Loiseau, Yan Li, Yuichi Ikuhara, Shigeo Maruyama

Science Advances 5:eaat9459 pages 1-8 (2019)10.1126/sciadv.aat9459

Tuning bimetallic catalysts for a selective growth of SWCNTs

Salomé Forel, Alice Castan, Hakim Amara, Ileana Florea, Frédéric Fossard, Laure Catala, Christophe Bichara, Talal Mallah, Vincent Huc, Annick Loiseau, Costel-Sorin Cojocaru

Nanoscale 11:4091-4100 (2019)10.1039/c8nr09589b

Cutting floating single-walled carbon nanotubes with a ‘CO2 blade’

Ying Tian, Nan Wei, Patrik Laiho, Saeed Ahmad, Yann Magnin, Yongping Liao, Christophe Bichara, Hua Jiang, Esko Kauppinen

Carbon 143:481-486 (2019)10.1016/j.carbon.2018.11.035


Growth Modes and Chiral Selectivity of Single-Walled Carbon Nanotubes

Maoshuai He, Yann Magnin, Hua Jiang, Hakim Amara, Esko I. Kauppinen, Annick Loiseau, Christophe Bichara

Nanoscale (2018)

Entropy driven stability of chiral single-walled carbon nanotubes

Yann Magnin, Hakim Amara, François Ducastelle, Annick Loiseau, Christophe Bichara

Science 362:212-215 (2018)10.1126/science.aat6228

Ni 2 C surface carbide to catalyze low-temperature graphene growth

Rafael Martinez-Gordillo, Céline Varvenne, Hakim Amara, Christophe Bichara

Physical Review B: Condensed Matter and Materials Physics 97:1-9 (2018)10.1103/PhysRevB.97.205431

Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications

Rahul Rao, Cary Pint, Ahmad Islam, Robert Weatherup, Stephan Hofmann, Eric Meshot, Fanqi Wu, Chongwu Zhou, Nicholas Dee, Placidus Amama, Jennifer Carpena-Nuñez, Wenbo Shi, Desiree Plata, Evgeni Penev, Boris Yakobson, Perla Balbuena, Christophe Bichara, Don Futaba, Suguru Shi, Homin Shi, Keun Su Kim, Benoit Simard, Francesca Mirri, Matteo Pasquali, Francesco Fornasiero, Esko Kauppinen, Michael Arnold, Baratunde Cola, Pavel Nikolaev, Sivaram Arepalli, Hui-Ming Cheng, Dmitri Zakharov, Eric Stach, Jin Zhang, Fei Wei, Mauricio Terrones, David Geohegan, Benji Maruyama, Shigeo Shi, Yan Li, W. Wade Adams, A. John Hart

ACS Nano 12:11756-11784 (2018)

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Matthias Wuttig, Volker Deringer, Xavier Gonze, Christophe Bichara, Jean-Yves Raty

Advanced Materials 30:1803777 (2018)


Probing the role of carbon solubility in transition metal catalyzing Single-Walled Carbon Nanotubes growth

Juan-Manuel Aguiar-Hualde, Yann Magnin, Hakim Amara, Christophe Bichara

Carbon 120:226-232 (2017)10.1016/j.carbon.2017.05.035

Modeling the Growth of Single-Wall Carbon Nanotubes

Hakim Amara, Christophe Bichara

Topics in current chemistry 375 (2017)10.1007/s41061-017-0141-8

From cellulose to kerogen: molecular simulation of a geological process

Lea Atmani, Christophe Bichara, Roland J.-M. Pellenq, Henri van Damme, Adri van Duin, Zamaan Raza, Lionel Truflandier, Amaël Obliger, Paul Kralert, Franz Ulm, Jean-Marc Leyssale

Chemical Science 8:8325-8335 (2017)10.1039/C7SC03466K

Linking growth mode to lengths of single-walled carbon nanotubes

Maoshuai He, Yann Magnin, Hakim Amara, Hua Jiang, Hongzhi Cui, Frederic Fossard, Alice Castan, Esko Kauppinen, Annick Loiseau, Christophe Bichara

Carbon 113:pages 231-236 (2017)10.1016/j.carbon.2016.11.057

Magnetism as indirect tool for carbon content assessment in nickel nanoparticles

Y. Oumellal, Y. Magnin, A. Martínez de Yuso, J.M. Aguiar Hualde, H. Amara, V. Paul-Boncour, C. Matei Ghimbeu, A. Malouche, C. Bichara, R. Pellenq, C. Zlotea

Journal of Applied Physics 122 (2017)10.1063/1.5006138

Magnetism as indirect tool for carbon content assessment in nickel nanoparticles

Y. Oumellal, Y. Magnin, A. Martínez de Yuso, J. Aguiar Hualde, H. Amara, V. Paul-Boncour, C. Matei Ghimbeu, A. Malouche, C. Bichara, R. Pellenq, C. Zlotea

Journal of Applied Physics 122:213902 (2017)10.1063/1.5006138


Fracture toughness anomalies: Viewpoint of topological constraint theory

Mathieu Bauchy, Bu Wang, Mengyi Wang, Yingtian Yu, Mohammad Javad Abdolhosseini Qomi, Morten M. Smedskjaer, Christophe Bichara, Franz-Josef Ulm, Roland Pellenq

Acta Materialia 121:234-239 (2016)10.1016/j.actamat.2016.09.004


Rigidity Transition in Materials: Hardness is Driven by Weak Atomic Constraints

M. Bauchy, M.J.A. Qomi, C. Bichara, F.J. Ulm, R.J-M. Pellenq

Physical Review Letters 114:125502 (2015)

Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles

Y. Magnin, A. Zapelli, H. Amara, F. Ducastelle, C. Bichara

Physical Review Letters 115:205502 (2015)

Aging mechanisms in amorphous phase-change materials

J.Y. Raty, W. Zhang, J. Luckas, C. Chen, R. Mazzarello, C. Bichara, M Wuttig

Nature Communications 6:7467 (2015)


Thermal expansion of free-standing graphene: benchmarking semi-empirical potentials

Y Magnin, G Förster, F. Rabilloud, F. Calvo, A. Zappelli, C. Bichara

Journal of Physics: Condensed Matter 26:185401 (2014)10.1088/0953-8984/26/18/185401

Effect of concentration in Ge-Te liquids: A combined density functional and neutron scattering study

Matthieu Micoulaut, M.-V. Coulet, Andrea Piarristeguy, M. Johnson, Gabriel Cuello, C. Bichara, J.-Y. Raty, H. Flores-Ruiz, Annie Pradel

Physical Review B: Condensed Matter and Materials Physics 89:174205 (2014)10.1103/PhysRevB.89.174205


Atomistic modelling of CVD synthesis of carbon nanotubes and graphene

J.A. Elliott, Y. Shibuta, H. Amara, C. Bichara, E.C. Neyts

Nanoscale 5:6662-6676 (2013)

Computational studies of catalyst-free single walled carbon nanotube growth

S. Haghighatpanah, A. Mohsenzadeh, H. Amara, C. Bichara, K. Bolton

Journal of Chemical Physics 139:054308 (2013)

Vibrational properties and stabilization mechanism of the amorphous phase of doped GeTe

J.Y. Raty, P. Noe, G. Ghezzi, S. Maitrejean, C. Bichara, F. Hippert

Physical Review B: Condensed Matter and Materials Physics 88:014203 (2013)


Carbon solubility in nickel nanoparticles: A grand canonical Monte Carlo study

M. Diarra, H. Amara, F. Ducastelle, C. Bichara

physica status solidi (b) 249:2629-2634 (2012)

Role of defect healing on the chirality of single-wall carbon nanotubes

M. Diarra, H. Amara, C. Bichara, F. Ducastelle

Physical Review B: Condensed Matter and Materials Physics 85:245446 (2012)

Evidence of Correlation between Catalyst Particles and the Single-Wall Carbon Nanotube Diameter: A First Step towards Chirality Control

M.-F. C. Fiawoo, Anne Marie Bonnot, H Amara, C Bichara, J Thibault-Pénisson, A Loiseau

Physical Review Online Archive (PROLA) 108:195503 (2012)10.1103/PhysRevLett.108.195503

Computational studies of graphene growth mechanisms

S. Haghighatpanah, A. Borjesson, C. Bichara, K. Bolton

Physical Review B: Condensed Matter and Materials Physics 85:205448 (2012)