On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study

Density functional theory study of the magnetic moment of solute Mn in bcc Fe

“…The former occurs in the ferritic phase of duplex steels as a result of thermal ageing (573 -773 K for >1000 h) [3][4][5] and in low-alloy steels [6][7][8] resulting from longterm (> 1 year) elevated temperature (~550 K); the latter, occurs due to neutron irradiation damage, which is of interest to life extension of nuclear fission reactors and for fast neutron damage of steels to be used in future fusion reactors. It is therefore important for atomic scale processes such as binding, substitution and migration to be understood at a fundamental level, to be used in high order methods and analyses [9][10][11][12][13] to model these phenomena in industrial settings.…”

Vacancy enhanced formation and phase transition of Cu-rich precipitates in α - iron under neutron irradiation

“…Developed primarily for the microstructure evolution of Fe-Cu alloy under radiation, this potential is suitable for studying the phase transition of the Cu-rich precipitate 13 and interaction between Cu and lattice defects in bcc Fe. [34][35][36][37] The binding energy of Cu-Cu, Cu-vacancy, multiple Cu atoms with vacancy, and vacancy migration energy in pure Fe and Fe-Cu alloy was studied by MS simulations. Simulations were performed using a box of size 30×30×30 a 0 (where a 0 is the lattice constant of bcc Fe) along the [100], [010] and [001] directions.…”

Hardening due to dislocation loop damage in RPV model alloys: Role of Mn segregation

“…To perform MMC and molecular dynamics (MD) simulations we describe the atomic interaction in the Fe-Mn-Ni-Cu system applying the interatomic potential developed by Bonny et al in [6].The potential was developed accounting for point-defect solute interactions as well as thermodynamic consistency with experimental phase diagrams. The pure elements:…”

“…The recent indications that these small loops might be decorated by solute atoms (Mn, Ni, Cu, …) which would find there the appropriate location to precipitate even outside the range of thermodynamic stability of phase separation [6], suggest that small loops and especially solute-decorated small loops should be studied as possible source of radiation hardening in RPV steels.…”

“…In this work, we perform MD simulations to investigate the interaction of DLs with moving dislocations using the configurations of the interstitial loops decorated by Mn, Ni and Cu atoms obtained from a preceding simulation study, using Metropolis Monte Carlo (MMC) techniques with an appropriate interatomic potential [6]. While in pure Fe the majority of loops are of <100> type [19], both types of loops with Burgers vector (BV) a 0 /2<111> and a 0 <100> are present in RPV steels [21] and model Fe-based alloys containing Mn, Ni and Cu [7; 22; 23].…”