Deformability, inherent mechanical properties and chemical bonding of Al11Nd3 in Al-Nd target material
arxiv(2024)
摘要
Microstructure uniformity of the Al-Nd target materials with Al11Nd3
significantly affects the performance of the fabricated film, which is widely
used as wiring material in largesize thin-film transistor liquid crystal
display (TFT-LCD) panels. Understanding the inherent mechanical properties and
chemical bonds of Al11Nd3 is crucial for homogenizing the Al-Nd target. Here,
by a combined experimental and ab-initio theoretical study, the microstructure
and deformability of the Al-3wt
and chemical bonds of Al11Nd3 are investigated comprehensively. The Al-3wt
alloy is composed of the pre-eutectic α-Al matrix and the eutectic
α-Al and a high stable α-Al11Nd3 phases. During the plastic
deformation, the eutectic microstructure transforms from a cellular to a
lamellar shape, while the morphology and dimension of α-Al11Nd3 are not
changed significantly. By examining ideal tensile strength, elastic moduli,
hardness and brittleness-ductility, the hardnessbrittleness of α-Al11Nd3
is quantitatively evaluated, accounting for its difficulties of plastic
deformation and fragmentation. Combining band structure, population analysis,
topological analysis and crystal orbital Hamilton population, it is revealed
that α-Al11Nd3 possesses two types of chemical bonds: the Nd-Al and
Al-Al bonds. The former is a typical ionic bond with electron transfer from Nd
to Al, while the latter, dominated by both 3s-3p and 3p-3p interactions, is a
weak covalent bond. The mixed chemical bond is responsible for the high
hardness-brittleness of α-Al11Nd3. This work is expected to lay a
foundation for Al-Nd alloy and catalyze the fabrication of high-quality Al-Nd
target materials.
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