UP - logo
E-viri
Celotno besedilo
Recenzirano Odprti dostop
  • Atomistic investigation of ...
    Olsson, Pär A.T.; Hiremath, Praveenkumar; Melin, Solveig

    Computational materials science, 02/2023, Letnik: 219
    Journal Article

    In the present work, we have generated a new second-nearest neighbour modified embedded atom method potential (2NN-MEAM) for the W–P system to investigate the impact of P impurity segregation on the strength of symmetric 〈110〉 tilt coincident site lattice grain boundaries (GBs) in tungsten. By incorporating the impurity-induced reduction of the work of separation in the fitting strategy, we have produced a potential that predicts decohesion behaviour as found by ab initio density functional theory (DFT) modelling. Analysis of the GB work of separation and generalized stacking fault energy data derived from DFT and the 2NN-MEAM potential show that P-impurities reduce the resistance to both cleavage and slip. Mode I tensile simulations reveal that the most dominant mode of GB failure is cleavage and that pristine GBs, which are initially ductile, on most accounts change to brittle upon introduction of impurities. Such tendencies are in line with experimentally observed correlations between P-impurity content and reduced ductility. Display omitted •We fit a 2NN-MEAM potential to model P-induced embrittlement of W grain boundaries.•The potential accurately predicts the impact of P on brittle and ductile mechanisms.•Increased impurity coverage is found to promote reduced grain boundary strength.•P-impurities contribute to reduced plasticity and preference for cleavage.