Results 61 to 70 of about 1,719 (142)

Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems [PDF]

, 2017
A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM ...
Xuping Su, Changjun Wu, Wu, C., Byeong-Joo Lee, Su, X., Lee, B.-J.   +5 more
core   +1 more source

Liquid‐Processed 2D Aromatic Amorphous Carbon: Defect Engineering and Universal Transport Scaling

Small, EarlyView.
Liquid‐processed graphene oxide (GO) thin films undergo a controllable crystalline–to–amorphous transition driven by thermal quenching. By kinetically tuning oxygen‐driven defect formation during reduction, scalable 2D aromatic amorphous carbon phases are stabilized, directly linking nanoscale disorder and defect topology to electronic transport ...
Fabiola Liscio, Andrea Fondacaro, Gaetana Petrone, Federico Chianese, Jasper Rikkert Plaisier, Sara Fiori, Orlando Castellano, Alice Apponi, Nicolò Galvani, Verónica Montes García, Veronica Valentini, Stefano Iacobucci, Damiano Ricciarelli, Giuseppe Fisicaro, Antonino Lamagna, Giovanni Maria Vinai, Ernesto Placidi, Alessandro Bellucci, Daniele Maria Trucchi, Paolo Samorì, Alessandro Ruocco, Samuel Lara Avila, Andrea Liscio   +22 more
wiley   +1 more source

Modified embedded-atom method interatomic potentials for the Fe-Nb and Fe-Ti binary systems [PDF]

, 2008
A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtain interatomic potentials for Fe-Nb and Fe-Ti systems based on the previously developed potentials for pure Fe,
Sa, I, Lee, BJ
core   +1 more source

Deciphering unusually large modulations in two related organic hydroxy channel structures

Acta Crystallographica Section B, EarlyView.
Two related organic hydroxy‐channel compounds are shown to have unusually large structural modulations.The incommensurately modulated structures of two related organic hydroxy‐channel compounds [(R)‐1‐(1,3‐dihydroxypropan‐2‐yl)‐3‐(octan‐2‐yl)urea, 1; 1‐(1,3‐dihydroxypropan‐2‐yl)‐3‐octylurea, 2] have been determined and compared to the structure of a ...
Arie van der Lee, Ioan Stroia, Li-Bo Huang, Erol Licsandru, Istvan Kocsis, Mihail Deleanu, Christian Hübschle, Mihail Barboiu, Olivier Pérez   +8 more
wiley   +1 more source

The Effect of The Variation of Tool End Geometry on Material Removal Mechanisms in Nanomachining [PDF]

, 2012
The selection of effective and optimal machining parameters is a major challenge for the manufacturing industries. The tool-work interactions may be affected by many process parameters including depth of cut, cutting speed, feed rate, cutting tool ...
Oluwajobi, Akinjide O., Chen, X.
core  

Ab Initio Investigation of MgXe, Its Cation Mg+Xe and Clusters Mg+Xen: Electronic Structure, Spectroscopic Properties, and Temperature‐Dependent Absorption Spectra

International Journal of Quantum Chemistry, Volume 126, Issue 13, July 5, 2026.
Accurate potential energy curves, spectroscopic constants, and transition dipole moments were determined for the Mg+Xe and MgXe complexes. Spin–orbit effects were explicitly included for the Mg+Xe ionic system. Monte Carlo simulations were employed to investigate Mg+Xen clusters, and the temperature dependence of their absorption spectra was analyzed ...
M. Bejaoui, S. Awali, W. Zrafi, J. Dhiflaoui, H. Berriche   +4 more
wiley   +1 more source

Phonon optimized interatomic potential for aluminum [PDF]

, 2017
We address the problem of generating a phonon optimized interatomic potential (POP) for aluminum. The POP methodology, which has already been shown to work for semiconductors such as silicon and germanium, uses an evolutionary strategy based on a genetic
Murali Gopal Muraleedharan, Asegun Henry, Vigor Yang, Andrew Rohskopf   +3 more
core   +1 more source

Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential [PDF]

, 2010
International audienceThe atomistic structure of the graphene buffer layer on Si-terminated SiC is investigated using a modified version of the environment-dependent interatomic potential.
Evelyne Lampin, Christophe Krzeminski, Priester, Catherine, Magaud, Laurence, Laurence Magaud, Lampin, Evelyne, Krzeminski, Christophe, Catherine Priester   +7 more
core   +1 more source

Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations [PDF]

, 2001
An empirical fitting procedure is applied to derive interatomic potential parameters for a model phase transition system, namely potassium tetrachlorozincate (K2ZnCl4). The derived potential is found to reliably model the known crystallographic structure
Gale, J. D., Ferrari, E. S., Roberts, K. J., Catlow, C. R A, Thomson, G. B.   +4 more
core   +1 more source

Intermolecular Dynamics of Water: Suitability of Reactive Interatomic Potential [PDF]

, 2019
Reactive interatomic potentials for water have been developed by researchers based on their ability of bond breaking and formation, which have numerous advantages and applications in different fields.
Dipak Prasad (7011092), Nilanjan Mitra (7011095), Sanjoy Bandyopadhyay (1542142)   +2 more
core   +1 more source