Prediction of the diffusion characteristics of the V-Cr system by molecular dynamics based on N-body interatomic potentials

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten

“…Meanwhile, Fig. 6(b) demonstrates minimum in the temperature dependence of vacancy formation entropy at about 1250 K. Above this temperature it monotonically rises up to melting point and in the temperature range of diffusion calculations (2600-3600 K) demonstrates the behavior common for metals [4,5,19]. Fig.…”

“…We calculated the characteristics of point defects by molecular statics using a 2000-node bcc superlattice. The surface energy was determined by the molecular static method for slabs as in our previous article [19]. The melting point was calculated by modeling the NPH ensemble [31] in a superlattice containing 19652 atoms, consisting of the equilibrium of the bcc and liquid phases, in the same manner as in our previous works [8,9].…”

“…We employ the following expression to calculate the diffusion coefficient 𝐷(𝑇 ) in the assumption of the mono-vacancy diffusion mechanism [19]:…”

“…This method was effectively used to construct interatomic potentials with a high predictive accuracy of the above-mentioned thermal properties important for the calculation of the diffusion coefficients including the potentials for pure metals (V, Ti) and alloys (Ti-V) [8,[14][15][16][17][18]. Recently, we successfully exploited the N-body method to develop interatomic potentials applicable for the quantitative simulation of diffusion properties in vanadium-chromium system [19]. We fitted the present N-body potential not only to the theoretical data but also to the set of experimentally measured properties to increase its transferability and to obtain the agreement with the experiment as close as possible.…”

Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential

“…For Cr-containing steels and alloys, multiple Cr–X (X represents other elements, such as Fe, C, Ni, Mo, et al. ) interactions exist (Maksimenko et al. , 2021; Howells and Mishin, 2018; Bonny et al.…”