Engulfment and Pushing of Cylindrical Liquid Nano-Inclusion by Advancing Crystal/Melt Interface: An Atomistic Simulation Study

Atia Perveen; Hongtao Liang; Dmitri V Alexandrov; Muhammad Umar Dad; Yang Yang

doi:10.3390/nano13243164

Engulfment and Pushing of Cylindrical Liquid Nano-Inclusion by Advancing Crystal/Melt Interface: An Atomistic Simulation Study

Nanomaterials (Basel). 2023 Dec 18;13(24):3164. doi: 10.3390/nano13243164.

Authors

Atia Perveen¹, Hongtao Liang², Dmitri V Alexandrov³, Muhammad Umar Dad^{1

4}, Yang Yang¹

Affiliations

¹ School of Physics and Electronic Science, East China Normal University, Shanghai 200062, China.
² Research and Development Department, Zhangjiang Laboratory, Shanghai 201204, China.
³ Laboratory of Multi-Scale Mathematical Modeling, Department of Theoretical and Mathematical Physics, Ural Federal University, Lenin Ave., 51, 620000 Ekaterinburg, Russia.
⁴ Institute of Materials Research (iMR), Tsinghua Shenzhen International Graduate School (TSIGS), Tsinghua University, Shenzhen 518055, China.

Abstract

We reported a molecular dynamics (MD) simulation study of an advancing pure Al(100)/melt interface that encounters a foreign immiscible liquid Pb cylindrical nano-inclusion. When the advancing interface approaches the inclusion, the interface may engulf, push to an extent and then engulf or push the nano-inclusion away from the solidifying phase depending on the velocity of the interface. Here, we investigated cylindrical liquid Pb nano-inclusion pushing or engulfment by a growing crystal Al that strongly depends on the velocity of the crystal/melt interface, and a critical velocity (vc) is deduced. If the velocity of the interface is less than vc, then the inclusion is pushed and engulfed otherwise. The relationship between vc and the radius of the nano-inclusion is expressed using a power function that agrees well with the previous studies. For velocity above the vc, the crystal/melt interface plays a vital role; it hinders the matrix atoms from setting below the cylindrical nano-inclusion due to insufficient mass transfer below the inclusion, resulting in the engulfment.

Keywords: Al-Pb alloy; engulfment and pushing; liquid inclusion; molecular dynamics simulation; solidification.

Grants and funding

Y.Y. acknowledges the funding from Chinese National Science Foundation (Grant No. 11874147), the Natural Science Foundation of Chongqing, China (Grant No. cstc2021jcyjmsxmX1144), the State Key Laboratory of Solidification Processing in NWPU (Grant No. SKLSP202105), the Natural Science Foundation of Shanghai (Grant No. 23ZR1420200), and a Key Project in Extreme Manufacturing from the Shanghai Municipal Government.