Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations

Perez, Danny; Yang, Li; Wirth, Brian

doi:10.1016/j.susc.2021.121806

Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations

Journal Article · Fri Jan 22 00:00:00 EST 2021 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2021.121806· OSTI ID:1764210

^[1]; Yang, Li ^[2]; Wirth, Brian ^[3]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Quantifying the surface transport properties of tungsten (W) is of prime importance to understand the formation of nano-fuzz in fusion plasma-facing conditions. The stability and mobility of W adatom clusters (W_n, n = 2-9) on the W(110) surface has been investigated by computer simulations, including ab initio calculations using density functional theory (DFT) and molecular statics (MS) simulations with multiple W interatomic potentials. The DFT results demonstrate that the sequential binding energy generally increases with number of W adatoms, except for the 5^th and 7^th W adatoms. The most common elemental migration steps of W_n (n>2) clusters are observed to consist of monomer and dimer hops, while larger W_n clusters can also diffuse by dissociation and recombination of smaller clusters. The threshold migration energy of W₉ is the highest, then followed by W₈, W₄, and W₆, while W₃, W₅, and W₇ have similar migration energies. Compared to DFT, each interatomic potential evaluated overestimates the binding energies of W_n clusters. Additionally, the embedded-atom potential developed by Juslin and Wirth adequately predicts the threshold migration energy of W_n (n>2) clusters, although it predicts different underlying migration mechanisms. The results show that interaction mechanism between W adatoms controls the stability and mobility of W_n clusters on the W(110) surface.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC). Fusion Energy Sciences (FES)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1764210

Alternate ID(s):: OSTI ID: 1776226

Report Number(s):: LA-UR--20-23180

Journal Information:: Surface Science, Journal Name: Surface Science Vol. 707; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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