2019
DOI: 10.1016/j.ceramint.2018.11.162
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Molecular dynamics simulation and experimental verification for bonding formation of solid-state TiO2 nano-particles induced by high velocity collision

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Cited by 9 publications
(5 citation statements)
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“…26,27 All DFT calculations were performed using the CASTEP code. 28,29 Using the PBE functional, the exchangecorrelation effects were described with the generalized gradient approximation (GGA). The electron wave functional was expanded by a plane-wave basis set with a cutoff energy of 400 eV.…”
Section: Methodsmentioning
confidence: 99%
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“…26,27 All DFT calculations were performed using the CASTEP code. 28,29 Using the PBE functional, the exchangecorrelation effects were described with the generalized gradient approximation (GGA). The electron wave functional was expanded by a plane-wave basis set with a cutoff energy of 400 eV.…”
Section: Methodsmentioning
confidence: 99%
“…The procedure has been discussed previously, and it is thus stated briefly. Pt(111) surfaces were modeled using a triple-layer p (4 × 4) slab comprising three metal layers with 16 atoms per layer, and each slab was separated by a vacuum of 17 Å to ensure that the interaction between neighboring cells was negligible, which is similar to our previously reported method. , All DFT calculations were performed using the CASTEP code. , Using the PBE functional, the exchange-correlation effects were described with the generalized gradient approximation (GGA). The electron wave functional was expanded by a plane-wave basis set with a cutoff energy of 400 eV.…”
Section: Experimental Sectionmentioning
confidence: 99%
“…Ole Martin Løvvik et al [10] calculated the diffusivity of Zn in Zn 3.6 Sb 3 , Zn 3.8 Sb 3 and Zn 3.4 Sb 3 based on density functional theory, and confirmed that the rapid diffusion of Zn can lead to Zn precipitates and subsequently nanovoids. Hailong Yao et al [11] investigated the collision processes of solid-state nano-sized ceramic particles by MD simulation. The simulation results demonstrate that the bonding formation of nano-sized TiO 2 particles can be attributed to the atomic displacement and lattice distortion in the localized impact region of particle boundaries.…”
Section: Introductionmentioning
confidence: 99%
“…Molecular dynamics (MD) simulations offer possibilities to understand the CGDS bonding mechanisms at an atomistic level under the conditions of some macro experimental parameters [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29], which will verify these experimental parameters through pure theoretical methods, without any uncontrollable factor, and optimize or simplify the existing experiments. Higher incident velocities, larger particle sizes and higher temperatures could improve the overall bonding strength between the clusters and substrates, such as the elements Cu and Au [14,15], and Ni and Ti [16].…”
Section: Introductionmentioning
confidence: 99%
“…The higher bonding strength and compatibility of Pd and Cu were expressed by the larger interfacial bonding energy and interfacial shearing strength at the Pd-Cu composite metal membrane (CMM) interface [24]. The bonding formation mechanism for nanoscale ceramic particle (TiN or TiO 2 ) collision was largely determined by the relationship between the adhesion energy and the rebound energy, and the nanoscale ceramic particles could be bonded together, as the adhesion energy was higher than the rebound energy [25][26][27]. Recently, the metallurgical bonding mechanism of the nano-scale ceramic particle (TiO 2 ) was verified by the atomic displacement and lattice distortion, which was specifically due to the debonding of oxygen atoms from TiO 2 and bonding with Ti atoms in the substrate [28,29].…”
Section: Introductionmentioning
confidence: 99%