TY - JOUR
T1 - Properties of fusion-relevant liquid Li-Sn alloys
T2 - An ab initio molecular-dynamics study
AU - del Rio, Beatriz G.
AU - de Jong, Emily K.
AU - Carter, Emily Ann
N1 - Funding Information:
This work was supported by the Office of Naval Research (Grant no. N00014-15-1-2218 ) to E.A.C. The authors thank the Computational Science and Engineering Support (CSES) group at Princeton University for maintaining the Terascale Infrastructure for Groundbreaking Research in Science and Engineering (TIGRESS). The authors are indebted to Ms. Nari Baughman for careful editing and Mr. William C. Witt for critical reading of this manuscript.
Funding Information:
This work was supported by the Office of Naval Research (Grant no. N00014-15-1-2218) to E.A.C. The authors thank the Computational Science and Engineering Support (CSES) group at Princeton University for maintaining the Terascale Infrastructure for Groundbreaking Research in Science and Engineering (TIGRESS). The authors are indebted to Ms. Nari Baughman for careful editing and Mr. William C. Witt for critical reading of this manuscript.
Publisher Copyright:
© 2019
PY - 2019/1
Y1 - 2019/1
N2 - Plasma-facing conditions in a fusion reactor present challenges of erosion and brittleness for solid materials; a liquid metal alternative potentially could provide a self-healing and replenishing first wall. Among the most promising candidates, Li-Sn alloys have desirable characteristics derived from both of their elemental constituents. However, their deployment has been limited due to a lack of experimental data for many properties at the concentration ratios of interest (Li 30 Sn 70 and Li 20 Sn 80 ). Here, we present ab initio molecular-dynamics studies of this alloy at both concentration ratios and evaluate relevant properties, including static structure factors and diffusion coefficients of bulk alloys, as well as density profiles and surface segregation of the liquid Li 30 Sn 70 film.
AB - Plasma-facing conditions in a fusion reactor present challenges of erosion and brittleness for solid materials; a liquid metal alternative potentially could provide a self-healing and replenishing first wall. Among the most promising candidates, Li-Sn alloys have desirable characteristics derived from both of their elemental constituents. However, their deployment has been limited due to a lack of experimental data for many properties at the concentration ratios of interest (Li 30 Sn 70 and Li 20 Sn 80 ). Here, we present ab initio molecular-dynamics studies of this alloy at both concentration ratios and evaluate relevant properties, including static structure factors and diffusion coefficients of bulk alloys, as well as density profiles and surface segregation of the liquid Li 30 Sn 70 film.
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U2 - 10.1016/j.nme.2019.01.027
DO - 10.1016/j.nme.2019.01.027
M3 - Article
AN - SCOPUS:85061052342
SN - 2352-1791
VL - 18
SP - 326
EP - 330
JO - Nuclear Materials and Energy
JF - Nuclear Materials and Energy
ER -