CuInTe 2 is recognized as a promising thermoelectric material in the moderate temperature range, but its mechanical properties important for engineering applications remain unexplored so far. Herein, we applied quantum mechanics (QM) to investigate such intrinsic mechanical properties such as ideal strength and failure mechanism along with pure shear, uniaxial tension, and biaxial shear deformations. We found that the ideal shear strength of CuInTe 2 is 2.43 GPa along the (221)[11−1] slip system, which is much lower than its ideal tensile strength of 4.88 GPa along [1−10] in tension, suggesting that slipping along (221)[11−1] is the most likely activated failure mode under pressure. Shear induced failure of CuInTe 2 arises from softening and breakage of the covalent In–Te bond. However, tensile failure arises from breakage of the Cu–Te bond. Under biaxial shear load, compression leads to shrinking of the In–Te bond and consequent buckling of the In–Te hexagonal framework. We also found that the ideal strength of CuInTe 2 is relatively low among important thermoelectric materials, indicating that it is necessary to enhance the mechanical properties for commercial applications of CuInTe 2 .
This content will become publicly available on June 1, 2024
Cellulose–Hemicellulose–Lignin Interaction in the Secondary Cell Wall of Coconut Endocarp
The coconut shell consists of three distinct layers: the skin-like outermost exocarp, the thick fibrous mesocarp, and the hard and tough inner endocarp. In this work, we focused on the endocarp because it features a unique combination of superior properties, including low weight, high strength, high hardness, and high toughness. These properties are usually mutually exclusive in synthesized composites. The microstructures of the secondary cell wall of the endocarp at the nanoscale, in which cellulose microfibrils are surrounded by hemicellulose and lignin, were generated. All-atom molecular dynamics simulations with PCFF force field were conducted to investigate the deformation and failure mechanisms under uniaxial shear and tension. Steered molecular dynamics simulations were carried out to study the interaction between different types of polymer chains. The results demonstrated that cellulose–hemicellulose and cellulose–lignin exhibit the strongest and weakest interactions, respectively. This conclusion was further validated against the DFT calculations. Additionally, through shear simulations of sandwiched polymer models, it was found that cellulose–hemicellulose-cellulose exhibits the highest strength and toughness, while cellulose–lignin-cellulose shows the lowest strength and toughness among all tested cases. This conclusion was further confirmed by uniaxial tension simulations of sandwiched polymer models. It was revealed that hydrogen bonds formed between the polymer more »
- Publication Date:
- NSF-PAR ID:
- 10412989
- Journal Name:
- Biomimetics
- Volume:
- 8
- Issue:
- 2
- Page Range or eLocation-ID:
- 188
- ISSN:
- 2313-7673
- Sponsoring Org:
- National Science Foundation
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