Zobrazeno 1 - 10
of 25
pro vyhledávání: '"G.B. Bokas"'
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-pha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2160968cf18a372ee318df05b124222d
https://doi.org/10.1038/s41524-021-00626-1
https://doi.org/10.1038/s41524-021-00626-1
Publikováno v:
Scripta Materialia
Scripta Materialia, Elsevier, 2021, 202, 114000 (5 p.). ⟨10.1016/j.scriptamat.2021.114000⟩
Scripta Materialia, Vol. 202, p. 114000 (2021)
Scripta Materialia, Elsevier, 2021, 202, 114000 (5 p.). ⟨10.1016/j.scriptamat.2021.114000⟩
Scripta Materialia, Vol. 202, p. 114000 (2021)
International audience; The fundamental thermodynamic driving forces beyond the existence of high entropy alloys (HEAs) are still not firmly understood. Here, using thermodynamic modeling combining ab initio computations with a regular solution model
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7937d6decdf15d31721724653bc0af9a
https://hal.archives-ouvertes.fr/hal-03263540/document
https://hal.archives-ouvertes.fr/hal-03263540/document
Autor:
Poulumi Dey, Gagus Ketut Sunnardianto, Carey L. Walters, G.B. Bokas, Othonas A. Moultos, Abdelrahman Hussein
Publikováno v:
International Journal of Hydrogen Energy, 46(7)
A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H2 storage. The study reveals H2 desorption from hydrogenated defective graphene structure, V222, to be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f5232da1cb4296de5946e9ddabd1119
https://doi.org/10.1016/j.ijhydene.2020.11.068
https://doi.org/10.1016/j.ijhydene.2020.11.068
Autor:
G.B. Bokas, Dane Morgan, Y. Shen, John H. Perepezko, L. Zhao, M. Gao, Lane E. Schultz, Izabela Szlufarska, Jianqi Xi
The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular dynamics (AIMD)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9a90c280684e8a02c4f22a4e6e63473
Publikováno v:
Journal of Materials Science. 53:11488-11499
Solidification of the Sm-rich Al–Sm alloys has been studied using a newly developed Al–Sm embedded atom model potential by molecular dynamics (MD) simulations. We use descriptors for glass forming ability that have been previously validated for A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c00583d97f5a9266d86d23c7e5b38e76
https://doi.org/10.1007/s10853-018-2393-2
https://doi.org/10.1007/s10853-018-2393-2
Publikováno v:
Acta Materialia. 142:1-7
The isothermal nucleation kinetics in Al-Sm metallic glasses with low Sm concentrations ( x Sm ) was studied using molecular dynamics simulations in order to calculate time–temperature–transformation curves. The average delay time of Al nanocryst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43292df67dbf75a3b25cdde58c324e23
https://doi.org/10.1016/j.actamat.2017.09.050
https://doi.org/10.1016/j.actamat.2017.09.050
Publikováno v:
Polyhedron. 133:1-7
We present Density Functional Theory calculations results on ternary Cu 8 Zr 4 X icosahedral-like clusters and Cu 11 Zr 6 X 2 superclusters, the dominant structural units of the Cu-rich eutectic metallic glass (Cu 64 Zr 36 ), doped with X = Be, Mg, A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7cb74de553d9acd57c80688107ecadb
https://doi.org/10.1016/j.poly.2017.05.001
https://doi.org/10.1016/j.poly.2017.05.001
Publikováno v:
Scripta Materialia. 124:99-102
During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters exhibit slowe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::637176fd02beea04af6b3256960b422d
https://doi.org/10.1016/j.scriptamat.2016.06.045
https://doi.org/10.1016/j.scriptamat.2016.06.045
We carried out molecular dynamics simulations (MD) using realistic empirical potentials for the vapor deposition (VD) of CuZrAl glasses. VD glasses have higher densities and lower potential and inherent structure energies than the melt-quenched glass
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75e23c784cd58d70f04337d8056c08f8
http://arxiv.org/abs/1709.04797
http://arxiv.org/abs/1709.04797
Publikováno v:
Intermetallics. 43:138-141
Cu–Zr Metallic glasses (MG) are considered to be composed of Icosahedral-like (ICO) clusters that may be distorted, truncated and/or interconnected. Aiming in gaining insight on the role of these units in the solidification-glass formation processe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b3c5dd1ee1452cc004614bdcec1269f
https://doi.org/10.1016/j.intermet.2013.07.022
https://doi.org/10.1016/j.intermet.2013.07.022