Sökning: "Jiaying Xie"

Hittade 1 avhandling innehållade orden Jiaying Xie.

1. 1. Atomistic simulation and experimental studies of transition metal systems involving carbon and nitrogen

   Författare :Jiaying Xie; Seshadri Seetharaman; Oleg Ostrovski; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Transition metal carbides; Transition metal nitrides; Transition metal carbo-nitrides; Lattice inversion method; Interatomic potential; Atomistic simulation; Metallurgical process engineering; Metallurgisk processteknik;

   Sammanfattning : The present work was initiated to investigate the stability, structural and thermodynamic properties of transition metal carbides, nitrides and carbo-nitrides by atomistic simulations and experimentations. The interatomic pair potentials of Cr-Cr, Mn-Mn, Fe-Fe, C-C, Cr-C, Mn-C, Fe-C, Cr-Fe, Cr-N and Mn-N were inverted by the lattice inversion method and ab initio cohesive energies, and then employed to investigate the properties of Cr-, Mn- and Fe-carbides by atomistic simulations in this work. LÄS MER