Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Doris Vogtenhuber"'
Publikováno v:
Solid State Phenomena. :1022-1027
Kinetic Monte Carlo (KMC) simulation is a valuable tool to investigate configu-ration changes in intermetallic compounds. The elementary process is the jump of an atomfrom a lattice site to a neighboring vacancy. In classical transition state theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cd7e2ab9f77844f08299174938686789
https://doi.org/10.4028/www.scientific.net/ssp.172-174.1022
https://doi.org/10.4028/www.scientific.net/ssp.172-174.1022
Publikováno v:
Intermetallics. 18:1091-1098
An improved Kinetic Monte-Carlo (KMC) algorithm for the simulation of atom configuration kinetics in intermetallics is introduced. In KMC a set of jump probabilities is computed from energy barriers. In transition state theory the barrier height is t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::313f853bdc53037dc80d14cecd2f79c5
https://doi.org/10.1016/j.intermet.2010.02.017
https://doi.org/10.1016/j.intermet.2010.02.017
Autor:
Jana Houserová, Doris Vogtenhuber, Walter Wolf, Wolfgang Püschl, Wolfgang Pfeiler, Raimund Podloucky
Publikováno v:
Defect and Diffusion Forum. :133-138
aFormation energies of antisite defects and vacancies were derived for the L12-ordered intermetallic Ni3Al, Ni3Ga, Pt3Ga, and Pt3In by a supercell ab initio approach. A thermodynamic treatment of point-like defects was then used for the calculation o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::575f7ad9cde6a17e8250bfb5456203e3
https://doi.org/10.4028/www.scientific.net/ddf.237-240.133
https://doi.org/10.4028/www.scientific.net/ddf.237-240.133
Autor:
Gerhard Zifferer, Doris Vogtenhuber, Raimund Podloucky, Matthias Ruckenbauer, Andreas Kornherr
Publikováno v:
The Journal of Chemical Physics. 121:3722-3726
We present a model combining ab initio concepts and molecular dynamics simulations for a more realistic treatment of complex adsorption processes. The energy, distance, and orientation of water molecules adsorbed on stoichiometric and reduced rutile
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d5619e441d8c50f1dcba818b2f2e8d6
https://doi.org/10.1063/1.1772752
https://doi.org/10.1063/1.1772752
Publikováno v:
Surface Science. :369-373
The (1 × 2) adsorption of atomic Cl on the stoichiometric and the reduced rutile TiO 2 (110) surface was investigated from ab initio by applying the full-potential augmented plane wave method. According to the calculated adsorption energies of the f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::74dd60b941dd1166750ffa6139df36a5
https://doi.org/10.1016/s0039-6028(00)00146-1
https://doi.org/10.1016/s0039-6028(00)00146-1
Publikováno v:
Physical Review B. 60:17112-17122
An ab initio study based on an ultrasoft pseudopotential approach is performed for ${\mathrm{CoSi}}_{2}(111)/\mathrm{Si}(111)$ interfaces. Four different geometries A7, B7, A8, and B8 according to sevenfold and eightfold nearest-neighbor Co-Si interf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c15ad4ecdf80b499171b2eb849ef24b0
https://doi.org/10.1103/physrevb.60.17112
https://doi.org/10.1103/physrevb.60.17112
Autor:
Doris Vogtenhuber
Publikováno v:
Philosophical Magazine B. 79:269-279
Electrochemical and gas-phase deposition experiments show a conflicting dependence of the adsorption geometries on the adsorption conditions for Cu on Pt(100). To clarify the experimental findings, the adsorption was investigated by an ab-initio meth
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c50bd830c1ca933be5b680f1866ca2b
https://doi.org/10.1080/13642819908206798
https://doi.org/10.1080/13642819908206798
Publikováno v:
Surface Science. :798-801
The geometrical, electronic and energetic properties of the dissociative (1×2) adsorption of H 2 O on the rutile TiO 2 (110) surface are calculated by applying the full potential linearized plane wave method within the local density approximation. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ad3b5315e0cf8b97ae45bc8e0f40a82
https://doi.org/10.1016/s0039-6028(97)01083-2
https://doi.org/10.1016/s0039-6028(97)01083-2
Autor:
Doris Vogtenhuber, Raimund Podloucky
Publikováno v:
Physical Review B. 55:10805-10813
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2bf428b8f03898e792b7ae96c049fd4e
https://doi.org/10.1103/physrevb.55.10805
https://doi.org/10.1103/physrevb.55.10805
Publikováno v:
Physical Review B. 78
The structural, electronic, and phonon properties of the cubic and tetragonal phase of ${\text{SrTiO}}_{3}$ and ${\text{BaTiO}}_{3}$ are studied from ab initio. The calculations are performed in the projector augmented wave density-functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b77aaae6c417e1504b4702659ac07551
https://doi.org/10.1103/physrevb.78.104116
https://doi.org/10.1103/physrevb.78.104116