Zobrazeno 1 - 10
of 41
pro vyhledávání: '"Lavrentiev, Mikhail Yu."'
Autor:
Mason, Daniel R., Nguyen-Manh, Duc, Lindblad, Victor W., Granberg, Fredric G., Lavrentiev, Mikhail Yu.
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attentio
Externí odkaz:
http://arxiv.org/abs/2305.10814
Publikováno v:
Phys. Rev. B 106, 024106 (2022)
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical variables. On-l
Externí odkaz:
http://arxiv.org/abs/2203.04688
Autor:
Gilbert, Mark R., Zacharauskas, Žilvinas, Almond, Philippa, Scott-Mearns, Naomi, Reynolds, Stephen, Lavrentiev, Mikhail Yu.
Publikováno v:
In Fusion Engineering and Design May 2024 202
Akademický článek
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Publikováno v:
In Computational Materials Science November 2021 199
Publikováno v:
In Journal of Magnetism and Magnetic Materials 15 July 2020 506
Publikováno v:
Physical Review B 91, 024108 (2015)
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE). Energies, m
Externí odkaz:
http://arxiv.org/abs/1410.0548
Publikováno v:
Physical Review B 63, pp. 195108 (2001)
We present density matrix renormalisation group calculations of the Pariser- Parr-Pople-Peierls model of linear polyenes within the adiabatic approximation. We calculate the vertical and relaxed transition energies, and relaxed geometries for various
Externí odkaz:
http://arxiv.org/abs/cond-mat/0103100
Publikováno v:
Physical Review B 59, pp. 9987-94 (1999)
The two-state molecular orbital model of the one-dimensional phenyl-based semiconductors is applied to poly(p-phenylene vinylene). The energies of the low-lying excited states are calculated using the density matrix renormalization group method. Calc
Externí odkaz:
http://arxiv.org/abs/cond-mat/9901115
Autor:
Lavrentiev, Mikhail Yu., van Westrenen, Wim, Allan, Neil L., Freeman, Colin L., Purton, John A.
Publikováno v:
In Chemical Geology 2006 225(3):336-346