Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Fleur Legrain"'
Autor:
Fleur Legrain, Sergei Manzhos
Publikováno v:
AIP Advances, Vol 6, Iss 4, Pp 045116-045116-11 (2016)
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tαβ = 130C), and the difference in cohesive energy of the two phases at 0 K of about ΔEcoh =0.02 eV/atom is at the limit of the
Externí odkaz:
https://doaj.org/article/adf92217753e4e20a9d2b9f1c9a25692
Autor:
Georg K. H. Madsen, Ambroise van Roekeghem, Fleur Legrain, Jesús Carrete, Natalio Mingo, Stefano Curtarolo
Publikováno v:
Journal of Chemical Information and Modeling
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive computational requir
Publikováno v:
MRS Communications. 7:523-540
Doping is a potent and often used strategy to modify properties of active electrode materials in advanced electrochemical batteries. There are several factors by which doping changes properties critically affecting battery performance, most notably t
Publikováno v:
MRS Advances. 1:3069-3074
In search for effective negative electrodes for Mg- and K-ion batteries, we investigate the potential of glassy amorphous carbon by means of density functional theory calculations. Specifically, we provide the energetics for Mg and K insertion in two
Autor:
Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D’Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, Stefano Curtarolo
Publikováno v:
Handbook of Materials Modeling, edited by Andreoni W., Yip S., pp. 1–28, 2018
info:cnr-pdr/source/autori:Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D'Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, and Stefano Curtarolo/titolo:The AFLOW Fleet for Materials Discovery/titolo_volume:Handbook of Materials Modeling/curatori_volume:Andreoni W., Yip S./editore:/anno:2018
Handbook of Materials Modeling ISBN: 9783319429137
info:cnr-pdr/source/autori:Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D'Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, and Stefano Curtarolo/titolo:The AFLOW Fleet for Materials Discovery/titolo_volume:Handbook of Materials Modeling/curatori_volume:Andreoni W., Yip S./editore:/anno:2018
Handbook of Materials Modeling ISBN: 9783319429137
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data-driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational mater
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1aa1ca4215bebf4d9e4e36b7504b7e77
http://hdl.handle.net/11577/3416498
http://hdl.handle.net/11577/3416498
Autor:
Sabrina Sartori, Sergei Manzhos, Sandeep Gorantla, Jonas Sottmann, Konstantinos Kotsis, Fleur Legrain
Publikováno v:
The Journal of Physical Chemistry C. 119:13496-13501
We present a comparative, combined ab initio and experimental study of sodium and lithium storage in amorphous (glassy) carbon (a-C) versus graphite. Amorphous structures are obtained by fitting stochastically generated structures to a reference radi
Publikováno v:
Journal of Power Sources. 278:197-202
Titanium dioxide (TiO2) has been proposed as a potential electrode material for lithium, sodium, and magnesium ion batteries. Among the phases of TiO2, anatase, rutile, and (B)–TiO2 are the most commonly used phases for electrochemical storage, whi
Autor:
Fleur Legrain, Sergei Manzhos
Publikováno v:
Journal of Power Sources. 274:65-70
While Si is an effective negative electrode material for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires coul
Publikováno v:
The journal of physical chemistry. B. 122(2)
Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally reported comp
Publikováno v:
Solid State Ionics. 253:157-163
Si is one of the most efficient anode materials for Li-ion batteries, but its potential for both Na and Mg-ion batteries is not well studied. We present a comparative computational study of diffusion barriers of Li, Na, and Mg in crystalline Si inclu