TY - JOUR
T1 - Sintering mechanism of Ag nanoparticle-nanoflake
T2 - a molecular dynamics simulation
AU - Li, Shizhen
AU - Liu, Yang
AU - Ye, Huaiyu
AU - Liu, Xu
AU - Sun, Fenglian
AU - Fan, Xuejun
AU - Zhang, Guoqi
PY - 2022
Y1 - 2022
N2 - This paper studied the behaviors of sintering between Ag nanoparticle (NP) and nanoflake (NF) in the same size by molecular dynamics simulation. Before the sintering simulation, the melting simulation of NF was carried out to calculate the melting points of NFs and investigate the thermostability of NF. The Lindemann index and potential energy showed that the melting points of NF were significantly size-dependent. During the heating process, the sharp corner of NF transformed to the round corner and could bend spontaneously lower than melting points. In sintering simulation, the sintering process of NF-NP showed a metastable stage before equilibrium. Under low sintering temperature (500 K), the degree of plasticity sintering mechanism of NF-NP was more prominent, which generated more defects, such as amorphous atoms, dislocations, and stacking faults, than NP-NP. The sintered products of NF-NP also presented a better neck size and shrinkage than NP-NP in the same size. A new sintering behavior was observed: NF was bent toward the NP during the sintering. The bending curvature of NF increased as the thickness or the length/width decreased. For the NF with the ratio of length/width to thickness of 5:1, bending could further significantly facilitate neck growth. At 700 K, the plasticity mechanism dominated both the sintering processes of NF-NP and NP-NP. And NF-NP showed a larger diffusivity than NP-NP. At last, we investigated the effects of crystal misorientation, and found that a tilted grain boundary generated in the neck. The NF had the trend of rotation to decrease the crystal misorientation.
AB - This paper studied the behaviors of sintering between Ag nanoparticle (NP) and nanoflake (NF) in the same size by molecular dynamics simulation. Before the sintering simulation, the melting simulation of NF was carried out to calculate the melting points of NFs and investigate the thermostability of NF. The Lindemann index and potential energy showed that the melting points of NF were significantly size-dependent. During the heating process, the sharp corner of NF transformed to the round corner and could bend spontaneously lower than melting points. In sintering simulation, the sintering process of NF-NP showed a metastable stage before equilibrium. Under low sintering temperature (500 K), the degree of plasticity sintering mechanism of NF-NP was more prominent, which generated more defects, such as amorphous atoms, dislocations, and stacking faults, than NP-NP. The sintered products of NF-NP also presented a better neck size and shrinkage than NP-NP in the same size. A new sintering behavior was observed: NF was bent toward the NP during the sintering. The bending curvature of NF increased as the thickness or the length/width decreased. For the NF with the ratio of length/width to thickness of 5:1, bending could further significantly facilitate neck growth. At 700 K, the plasticity mechanism dominated both the sintering processes of NF-NP and NP-NP. And NF-NP showed a larger diffusivity than NP-NP. At last, we investigated the effects of crystal misorientation, and found that a tilted grain boundary generated in the neck. The NF had the trend of rotation to decrease the crystal misorientation.
KW - Melting
KW - Molecular dynamics
KW - Nanoflake
KW - Nanoparticle
KW - Sintering
UR - http://www.scopus.com/inward/record.url?scp=85121603661&partnerID=8YFLogxK
U2 - 10.1016/j.jmrt.2021.12.029
DO - 10.1016/j.jmrt.2021.12.029
M3 - Article
AN - SCOPUS:85121603661
SN - 2238-7854
VL - 16
SP - 640
EP - 655
JO - Journal of Materials Research and Technology
JF - Journal of Materials Research and Technology
ER -