Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion

Segregation-Enhanced Grain Boundary Embrittlement of Recrystallised Tungsten Evidenced by Site-Specific Microcantilever Fracture

“…All simulations were performed using LAMMPS [37]. The interatomic interactions were modelled through a MEAM potential which was specifically fit to study GB fracture in W with P segregation [20,22]. Tungsten is largely an ideal model material as due to its elastic isotropy, the crack tip stress field remains well-defined, also in the presence of a GB.…”

“…Great efforts have been made in the last decades to study the role of various impurity elements on the embrittling effects of segregated solutes at GBs through chemical investigation of bulkscale specimen fracture surfaces [16]. More recently, first-principle calculations of the segregation energy and the work of separation on individual, symmetric low 𝛴 GBs [17][18][19][20] confirmed that P at the GBs reduces the GB cohesion. These calculations, however, only studied P atoms at specific GB sites at low coverage, not allowing for direct P-P interactions, and were not addressing more general GBs.…”