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23 papers · 1 filter
From Point Defects in Graphene to Two-Dimensional Amorphous Carbon
J. Kotakoski, A. V. Krasheninnikov, U. Kaiser +1
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using elect…
Statistics of acoustic emission in paper fracture: precursors and criticality
J. Rosti, J. Koivisto, M. J. Alava
We present statistical analysis of acoustic emission (AE) data from tensile experiments on paper sheets, loading mode I, with samples broken under strain control. The results are b…
Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and alpha-Al2O3(0001) surfaces: A first-principles study
Janne Blomqvist, Petri Salo
We present the results of ab initio calculations describing the adsorption of certain small organic molecules on clean and oxidized Al(111) surfaces as well as on the alpha-Al2O3(0…
Electronic properties of H on vicinal Pt surfaces: A first-principles study
T. Vehviläinen, P. Salo, T. Ala-Nissila +1
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) sur…
Nonlinear Driven Response of a Phase-Field Crystal in a Periodic Pinning Potential
C. V. Achim, J. A. P. Ramos, M. Karttunen +4
We study numerically the phase diagram and the response under a driving force of the phase field crystal model for pinned lattice systems introduced recently for both one and two d…
All-electron density functional theory and time-dependent density functional theory with high-order finite elements
Lauri Lehtovaara, Ville Havu, Martti Puska
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite elemen…