Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System

Metals

Roman Y. Rakitin¹  Bo Lv²  Gennady M. Poletaev³  Fucheng Zhang⁴  Chen Chen⁴ 

[1] College of ASU, Altai State University, Lenin Str. 61, 656049 Barnaul, Russia;College of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, China;Information Technologies Faculty, Altai State Technical University, Lenin Str. 46, 656038 Barnaul, Russia;State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;

关键词: molecular dynamics;    interatomic potential;    Hadfield steel;    potential parameters;    impurity;   

DOI  :  10.3390/met12060982

来源: DOAJ

【 摘 要 】

Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it is proposed to use Lau EAM potential. For all other interactions, Morse potentials are proposed, the parameters of which were found from various experimental characteristics: in particular, the energy of dissolution and migration of an impurity in an f.c.c. iron crystal, the radius of atoms, their electronegativity, mutual binding energy, etc. The found potentials are intended for modeling the atomic structures and processes occurring at the atomic level in Hadfield steel using relatively large computational cells by the molecular dynamics method.

【 授权许可】

Unknown