Computational materials discovery : prediction of carbon dioxide and nitrogen-based compounds under pressure using density functional theory and evolutionary algorithm Bowen Huang
To cite this version:
Bowen Huang. Computational materials discovery : prediction of carbon dioxide and nitrogen-based compounds under pressure using density functional theory and evolutionary algorithm. Other. Uni- versité de Poitiers, 2017. English. NNT : 2017POIT2301. tel-01980787
HAL Id: tel-01980787 https://tel.archives-ouvertes.fr/tel-01980787 Submitted on 14 Jan 2019
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Pour l’obtention du Grade de
DτCTEUR DE L’UσIVERSITE DE PτITIERS
(Faculté des Sciences Fondamentales et Appliquées) (Diplôme National - Arrêté du 25 mai 2016)
Ecole Doctorale : Gay-Lussac n˚ 523
Secteur de Recherche : CHIMIE THÉORIQUE
Présentée par :
Bowen HUANG
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COMPUTATIONAL MATERIALS DISCOVERY: PREDICTION OF CARBON DIOXIDE- AND NITROGEN-BASED COMPOUNDS UNDER PRESSURE USING DENSITY FUNCTIONAL THEORY AND EVOLUTIONARY ALGORITHM
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Directeur de Thèse : Gilles FRAPPER
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Soutenue le 11 décembre 2017 devant la Commission d’Examen
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JURY M. Jean-François HALET Rapporteurs M. Artem R. OGANOV
M. Florent BOUCHER Examinateurs M. Gilles FRAPPER M. Laurent PIZZAGALLI
THESE
Pour l’obtention du Grade de
DτCTEUR DE L’UσIVERSITE DE PτITIERS
(Faculté des Sciences Fondamentales et Appliquées) (Diplôme National - Arrêté du 25 mai 2016)
Ecole Doctorale : Gay-Lussac n˚ 523
Secteur de Recherche : CHIMIE THÉORIQUE
Présentée par :
Bowen HUANG
************************
COMPUTATIONAL MATERIALS DISCOVERY: PREDICTION OF CARBON DIOXIDE- AND NITROGEN-BASED COMPOUNDS UNDER PRESSURE USING DENSITY FUNCTIONAL THEORY AND EVOLUTIONARY ALGORITHM
************************
Directeur de Thèse : Gilles FRAPPER
************************
Soutenue le 11 décembre 2017 devant la Commission d’Examen
************************
JURY M. Jean-François HALET Rapporteurs M. Artem R. OGANOV
M. Florent BOUCHER Examinateurs M. Gilles FRAPPER M. Laurent PIZZAGALLI
Acknowledgments
Calculations were performed on the THτR supercomputer at the Mesocentre SPIσ (Poitiers University) and at HPC GEσCI (TGCC Curie and CIσES; grant 20160κι539 ; 2 millions cpu).
The work was supported by Région Poitou-Charentes (PhD fellowship 2014-201ι), CσRS and Poitiers University, GDRI RFCCT CσRS (DσM-evol program), and Hubert Curien Partnerships PHC XU GUAσGQI 2015 (σo. 34455PE) program of the French Ministry of Foreign Affairs.
τur Institute, « Institut de Chimie des Matériaux et Milieux de Poitiers » UMR ι2κ5, and our research team E4 “Catalyse et Milieux σon Conventionnels” are also acknowledged for their financial support (operating & HPC equipment, CPER 201ι).
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I would like to thank, first and foremost, my supervisor Dr. Gilles Frapper, to whom I am deeply grateful for all of his help and guidance in my Ph.D. student’s lifetime. He has taught me how good theoretical chemistry is done. More important thing is the rigorous attitude toward to research. I appreciate all his contributions of time, ideas, and computing resources to make my experience productive. Beyond the science, Gilles introduced how marvelous and delicious the French cuisine is to me. And I appreciate his hospitality for the unforgettable journey in Saint- Cado.
I would like to thank my family for all their love. For my loving, encouraging, and understanding wife Keyi whose faithful support is so appreciated. For my parents who raised me up and supported me in all my pursuits.
Thank you.
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List of publications The text of this thesis contains material which has already been published, under review or in submission. These articles, oral and poster communications are listed thereafter.
Articles
B. Huang and G. Frapper “Pressure-induced polymerization of Cτ2 in lithium-carbon dioxide phases“ J. Am. Chem. Soc., vol. 140, no. 1, p. 413, 201κ
E. Angot, B. Huang, C. Levelut, R. Le Parc, P. Hermet, A. S. Pereira, G. Aquilanti, G. Frapper, τ. Cambon, and J. Haines, “Experimental and first-principles calculation study of the pressure- induced transitions to ametastable phase in GaPτ4 and in the solid solution AlPτ4-GaPτ4” Phys. Rev. Mater., vol. 1, no. 3, p. 3360ι, 201ι.
S. Yu, B. Huang, Q. Zeng, A. R. τganov, L. Zhang, and G. Frapper, “Emergence of novel polynitrogen molecule-like species, covalent chains, and layers in magnesium–nitrogen Mgxσy phases under high pressure,” J. Phys. Chem. C, vol. 121, no. 21, p. 1103ι, 201ι.
S. Yu, Q. Zeng, A. R. τganov, G. Frapper, B. Huang, H. σiu, and L. Zhang, “First-principles study of Zr–σ crystalline phases: phase stability, electronic and mechanical properties,” RSC Adv., vol. ι, no. κ, p. 469ι, 201ι.
S. Yu, B. Huang, X. Jia, Q. Zeng, A. R. τganov, L. Zhang, and G. Frapper, “Exploring the real ground-state structures of molybdenum dinitride,” J. Phys. Chem. C, vol. 120, no. 20, p 11060, 2016.
B. Huang and G. Frapper, “Binary phase diagrams of Ba-σ under pressure: a pressure-induced electride to insulator transition and others”, ACS, 201ι, submitted.
B. Huang and G. Frapper , “Up to 10 nitrogen per alkaline earth metal: prediction of dipentazolate Ae(σ5)2 salts (Ae=Be, Mg, Ca, Sr, Ba) “, 201ι, in preparation
B. Huang and G. Frapper, “κ-coordinated silicon in high-pressure silicon disulfide phases“, 201ι, in preparation
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Oral and poster communications
11. 201ι French theoretical chemistry network meeting in σantes
“Promising high-energy-density material: prediction of bis-pentazolate Ba(σ5)2 and novel high- pressure Ba-σ phases.” B. Huang and G. Frapper (τral presentation)
01. 201ι TCCM winter school LTTC in Luchon
“Pressure-induced polymerization of Cτ2 in lithium-carbon dioxide phases” B. Huang and G. Frapper (τral presentation)
01. 201ι 12th USPEX workshop in Poitiers
“Pressure-induced polymerization of Cτ2 in lithium-carbon dioxide phases” B. Huang and G. Frapper (τral presentation & Poster)
10. 2016 The κth multiscale materials modeling international conference in Dijon “Exploring the Real Ground-State Structures of Molybdenum Dinitride” S. Yu, B. Huang, X. Jia, Q. Zeng, A. R. τganov, and G. Frapper (Poster)
03. 2016 Day of the center-west of France chemistry society in Poitiers “Exploring the real ground-state structures of molybdenum dinitride” B. Huang and G. Frapper (τral presentation)
11. 2015 Scientific day of IC2MP, University of Poitiers 0κ. 2015 10th USPEX workshop in Beijing, China 0κ. 2015 9th USPEX workshop in Poitiers “Emergence of novel nitrogen covalent networks in magnesium-nitrogen under high pressure” S. Yu, B. Huang , Q. Zeng, A. R. Oganov, G. Frapper (Poster)
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List of symbols Ae Alkali e ea th atio s
AIMD A I itio Mole ula D a i si ulatio s
BH Bo -Hua g app o i atio
BO Bo -Oppe hei e app o i atio