Molecular Dynamics simulations of the formation and crystallization of amorphous Si

► Encouraged by the good performance of the MEAM-L potential for Si in Molecular Dynamics simulations of 500 eV Ar bombardment of Si (001) surface [M. Timonova, B-J. Lee, B.J. Thijsse, Nucl. Instr. Meth. B 225 (2007) 195], we continue to investigate the amorphous phase formed during this bombardment and compare it with the amorphous phase formed in the same way using the Stillinger-Weber potential [F.H. Stillinger, T.A. Weber, Phys. Rev. B 31 (1985) 5262] and with the amorphous phase produced by high-energy ion self-implantation experiments [K. Laaziri, et al, Phys. Rev. B 60 (1999) 13520]. ► By submitting the computational amorphous phases to high-temperature treatments we follow the kinetics of the crystallization process. ► The purpose of the study is to analyze the amorphous structure, to identify the atomistic details of relaxation and crystallization dynamics, and to validate the potentials. Encouraged by the good performance of the MEAM-L potential for Si in Molecular Dynamics simulations of 500 eV Ar bombardment of Si (0 0 1) surface [M. Timonova, B-J. Lee, B.J. Thijsse, Nucl. Instrum. Methods B 225 (2007) 195], we continue to investigate the amorphous phase formed during this bombardment and compare it with the amorphous phase formed in the same way using the Stillinger–Weber potential [F.H. Stillinger, T.A. Weber, Phys. Rev. B 31 (1985) 5262] and with the amorphous phase produced by high-energy ion self-implantation experiments [K. Laaziri, et al., Phys. Rev. B 60, (1999) 13520]. By submitting the computational amorphous phases to high-temperature treatments we follow the kinetics of the crystallization process. The purpose of the study is to analyze the amorphous structure, to identify the atomistic details of relaxation and crystallization dynamics, and to validate the potentials.