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Publikováno v:
Solid State Communications. 145:5-10
The structure and spectroscopic properties of dense solid hydrogen structures are re-examined. The objective was to critically examine several candidate structures including the structure with space group C2/c recently proposed by Pickard and Needs.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fff1e555ffc130fac79ec8923ecc4662
https://doi.org/10.1016/j.ssc.2007.10.018
https://doi.org/10.1016/j.ssc.2007.10.018
Autor:
J.R. Rodgers, Y. Le Page
Publikováno v:
Computational Materials Science. 37:537-542
A novel method is proposed to derive low energy models for simple materials through ab initio optimization in space group P1 of randomly nudged cell and atom coordinates of low multiplicity supercells of the primitive cell of a hypothetical cubic mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::247dd8ecd1545603db34209cf5334880
https://doi.org/10.1016/j.commatsci.2005.11.012
https://doi.org/10.1016/j.commatsci.2005.11.012
Autor:
J.R. Rodgers, Y. Le Page
Publikováno v:
Physics and Chemistry of Minerals. 32:564-567
Polynomial expressions for the elastic tensor coefficients, the bulk, the shear and Young’s moduli, the speed of sound for longitudinal and transverse waves, the equation of state and the x coordinate of the sulfur atom in pyrite are reported based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4579780850e55d0ddcd1f3b6b00e2f46
https://doi.org/10.1007/s00269-005-0030-5
https://doi.org/10.1007/s00269-005-0030-5
Publikováno v:
Surface and Coatings Technology. 200:1595-1599
Rational selection of materials in coating design, to achieve desired properties and performance, remains as a scientific challenge. Although the empirical trial-and-error approach is widely used in coating fabrication, modeling-based methods, such a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d37bd83b7646b1306a84a8803a63ed5
https://doi.org/10.1016/j.surfcoat.2005.08.097
https://doi.org/10.1016/j.surfcoat.2005.08.097
Autor:
J.R. Rodgers, Yvon Le Page
Publikováno v:
Journal of Applied Crystallography. 38:697-705
Version 2.0 of Toth'sMaterials Toolkitruns under Windows and prepares ASCII input files for popularab initiopackages such asABINIT,VASPetc. Those packages, obtainable from their respective developers, may run in desktop or supercomputer setups with L
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1419406bc795cacb407366893d73502f
https://doi.org/10.1107/s0021889805017358
https://doi.org/10.1107/s0021889805017358
Publikováno v:
Physics Letters A. 331:400-403
Platinum metal Rh-base alloys present promising candidates as future ultra-high-temperature gas turbine materials due to their excellent high-temperature properties. In this Letter, ab initio density functional theory (DFT) calculations have been per
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03b9ebfbfeb48809a38fe97bd90ead06
https://doi.org/10.1016/j.physleta.2004.09.034
https://doi.org/10.1016/j.physleta.2004.09.034
Publikováno v:
Powder Diffraction. 17:165-172
There are 39 CRYSTMET®entries in the hexagonal space group P-3m1 (164) reporting both distinct pure phase compounds and atomic coordinates. Having the same Wyckoff positions in the same space group as the C6 structure type, all are isopointal with i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bbd3b9003ea8b5f6c2ef7cc458fd5d01
https://doi.org/10.1154/1.1483322
https://doi.org/10.1154/1.1483322
Publikováno v:
Acta Crystallographica Section B Structural Science. 58:349-357
The timely integration of crystal structure databases, such as CRYSTMET, ICSD etc., with quantum software, like VASP, OresteS, ElectrA etc., allows ab initio cell and structure optimization on existing pure-phase compounds to be performed seamlessly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a73b6fd15f3691d020527b657580ab18
https://doi.org/10.1107/s0108768102002422
https://doi.org/10.1107/s0108768102002422
Publikováno v:
Journal of Applied Crystallography. 35:364-367
Searchable calculated powder patterns of crystalline substances are commonly used nowadays to complement experimental patterns for the identification of materials by diffraction methods. Reliable such patterns are often calculable from the known cell
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ddccaf128ab9f1329c984e255f7ad72
https://doi.org/10.1107/s0021889802006027
https://doi.org/10.1107/s0021889802006027