Zobrazeno 1 - 10
of 257
pro vyhledávání: '"Mihalkovic M."'
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and replica exchang
Externí odkaz:
http://arxiv.org/abs/2404.14086
Publikováno v:
EPJ Web of Conferences, Vol 15, p 01002 (2011)
A multi-scale approach is applied to study the static structure of Li70-Bi30 liquid alloy. In order to describe the interatomic interactions in this non-simple metal, we make a set of three empirical pair potentials fit ab-initio computations of the
Externí odkaz:
https://doaj.org/article/90ef669f0ddd477fb627218ef6735484
We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown metal-based ins
Externí odkaz:
http://arxiv.org/abs/1301.0744
We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle and trian
Externí odkaz:
http://arxiv.org/abs/1112.3951
Autor:
Mihalkovic, M., Henley, C. L.
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex intermetallic com
Externí odkaz:
http://arxiv.org/abs/1109.6931
Autor:
Mihalkovič, M., Widom, M.
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low triclinic symmet
Externí odkaz:
http://arxiv.org/abs/1107.0333
We consider a model decagonal quasicrystal of composition Al$_{80.1}$Co$_{19.9}$ -- closely related to actual structures, and using realistic pair potentials -- on a quasilattice of candidate sites. Its ground state, according to simulations, is a He
Externí odkaz:
http://arxiv.org/abs/0809.0084
We exhibit a toy model of a binary decagonal Al-Co quasicrystal -- closely related to actual structures -- in which realistic pair potentials yield a ground state which appears to perfectly implement Penrose's matching rules, for Hexagon-Boat-Star (H
Externí odkaz:
http://arxiv.org/abs/0809.0081
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex intermetallic com
Externí odkaz:
http://arxiv.org/abs/0802.2926
Autor:
Widom, M., Mihalkovic, M.
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However, early calculat
Externí odkaz:
http://arxiv.org/abs/0712.0530