Potentials

Important part of atomistic simulation is the creation of interatomic potentials. Using the force-matching method we develop interatomic potentials that allow us to study the structure and properties of various matters. The potentials are fitted to the forces, energies and stresses obtained from ab initio calculations. Questions and comments may be sent to Sergey Starikov (email: redshuhart@yandex.ru)

List of the created interatomic potentials

Interatomic EAM-potential for Mo-Xe system

LAMMPS-format	Mo_Xe.eam.alloy
Tabulated format	Mo_Xe_table
Publication	S. Starikov, Z. Insepov, J. Rest et al. Radiation-induced damage and evolution of defects in Mo. Physical Review B. V. 84. P. 104109 (2011). DOI: http://dx.doi.org/10.1103/PhysRevB.84.104109

Interatomic EAM-potentials for Au at various electron temperatures

LAMMPS-format	Au_5T.eam.alloy
Tabulated format	EAM for Te = 0.1 eV (table)
Tabulated format	EAM for Te = 3.0 eV (table)
Tabulated format	EAM for Te = 6.0 eV (table)
Description and verification	README
Publication	G. Norman, S. Starikov, V. Stegailov, Atomistic simulation of laser ablation of gold: Effect of pressure relaxation. Journal of Experimental and Theoretical Physics. V. 114. P. 792 (2012). DOI: http://dx.doi.org/10.1134/S1063776112040115
Publication	S. Starikov, A. Faenov, T. Pikuz, et al. Soft picosecond X-ray laser nanomodification of gold and aluminum surfaces. Applied Physics B. V. 116. P. 1005 (2014). DOI: http://dx.doi.org/10.1007/s00340-014-5789-y

Interatomic EAM-potential for U

LAMMPS-format			U.eam.alloy
Publication			D. Smirnova, S. Starikov, V. Stegailov, Interatomic potential for uranium in a wide range of pressures and temperatures. Journal of Physics: Condensed Matter. V. 24. P. 015702 (2012). DOI: http://dx.doi.org/10.1088/0953-8984/24/1/015702

Interatomic EAM-potential for U-Mo-Xe system

LAMMPS-format			U_Mo_Xe.eam.alloy
Publication			D. Smirnova, A. Kuksin, S. Starikov et al. A ternary EAM interatomic potential for U–Mo alloys with xenon. Model. Simul. Mat. Sc. Eng. V. 21, P. 035011 (2013) DOI: http://dx.doi.org/10.1088/0965-0393/21/3/035011

Interatomic ADP-potential for U-Mo system

LAMMPS-format	U_Mo.adp
Potfit-format	U_Mo_adp_potfit (nodes of splines)
Publication	D.E. Smirnova, A.Yu. Kuksin, S.V. Starikov, Investigation of point defects diffusion in bcc uranium and U-Mo alloys. Journal of Nuclear Materials (2014) DOI: http://dx.doi.org/10.1016/j.jnucmat.2014.12.080

Interatomic ADP-potential for Ti-H-He system

will be available soon