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Cover Image, Volume 39, Issue 29
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25039
Subject(s) - cover (algebra) , volume (thermodynamics) , image (mathematics) , atom (system on chip) , molecular dynamics , stability (learning theory) , austenitic stainless steel , computer science , crystallography , materials science , chemistry , physics , artificial intelligence , computational chemistry , thermodynamics , engineering , metallurgy , machine learning , mechanical engineering , corrosion , embedded system
Molecular dynamics simulation of the growth of an Fe 0.6 Ni 0.2 Cr 0.2 film shows the evolution of ferritic (blue) and austenitic (green) phases as well as surface/interface (other colors) defects. The crystalline growth from random adatom addition validates that Fe‐Ni‐Cr potential captures the stability of these observed phases, which cannot be as strongly validated using other simulation methods. On page 2420, Xiaowang Zhou and colleagues' Fe‐Ni‐Cr embedded atom method potential provides new possibilities in the study of the mechanical properties of stainless steel. DOI: 10.1002/jcc.25573