First principles study of breaking energy and mechanical strength of Kevlar-29

HARSHA VERMA; B KESHAV RAO; MOHAN L VERMA; JITENDRA CHAUHAN

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First principles study of breaking energy and mechanical strength of Kevlar-29

机译：Kevlar-29断裂能和机械强度的基本原理研究

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The first principles study is performed for the mechanical strength of Kevlar-29, and is based on density functional theory. The bond strength is investigated relative to the displacement of central nitrogen atom along $X$, $Y$ and $Z$ directions, respectively. The structural property analysis explains the asymmetric nature. A higher bond breaking energy is observed during compression along $Z$ direction and vice versa for elongation. It is an insulator of forbidden energy gap which increases while compression and reduces during elongation. Crystal orbital overlap population reveals the higher strength of anti-bonding orbitals. It is mechanically stronger along the $Z$-axis and weaker along the $Y$-axis.

机译：第一个原理研究是基于密度泛函理论对Kevlar-29的机械强度进行的。相对于中心氮原子沿$ X $，$ Y $和$ Z $方向的位移，研究了键强度。结构特性分析解释了不对称性。沿$ Z $方向压缩时观察到较高的键断裂能，反之亦然。它是一种禁带隙的绝缘体，它在压缩时会增大，而在伸长时会减小。晶体轨道重叠种群揭示了更高强度的抗粘结轨道。沿$ Z $轴在机械上较强，而沿$ Y $轴在机械上较弱。

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《Bulletin of materials science》 |2019年第2期|共页
作者
HARSHA VERMA; B KESHAV RAO; MOHAN L VERMA; JITENDRA CHAUHAN;
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中图分类工程基础科学;
关键词
SIESTAdensity functional theoryDOSCOOPtensile stress.;

机译：SIESTA密度泛函DOSCO拉伸应力。;

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1. First principles study of breaking energy and mechanical strength of Kevlar-29 [J] . Verma Harsha, Rao B. Keshav, Verma Mohan L., Bulletin of Materials Science . 2019,第2期

机译：首批研究凯夫拉-29断裂能量和机械强度的研究
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3. Exploring high-energy and mechanically robust anode materials based on doped graphene for lithium-ion batteries: a first-principles study [J] . Chang Cheng, Yin Sha, Xu Jun RSC Advances . 2020,第23期

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4. First-principles study on the ideal strengths of typical hcp metals [C] . Lin Fu, Quan Zhang, Bi-Yu Tang International Conference on Manufacturing Science and Engineering . 2012

机译：典型HCP金属理想优势的第一原理研究
5. Ultimate mechanical properties of polyethylene and cellulose fibers: Breaking strength, breaking strain, and modulus. [D] . Wang, Jie. 1996

机译：聚乙烯和纤维素纤维的极限机械性能：断裂强度，断裂应变和模量。
6. Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies [O] . Christoph A. Bauer, Gisbert Schneider, Andreas H. Göller 2019

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7. Mechanical properties of various concrete after high temperature exposure Mechanical property of various types of concrete after high temperature exposure is investigated. Considering compressive strength requirement for a vertical element in high rise building, concrete specimens with various design strengths of 35, 80, 100, and 150 MPa were tested. Particularly, the influence of incorporated steel fiber on fire resistance is of interest in this study. Experimental results show that the fire resistance depends on the design strength and steel fiber content. Normal strength concrete (NSC) of a design strength of 35 MPa or high performance concrete (HPC) of 80-100 MPa does not spall when exposed to 100-400 °C of temperature. However, an explosive spalling occurs at 300 °C when the HPCs contain 1 vol. of steel fiber. Ultra-high performance concrete (UHPC) of a design strength of 150 MPa and 1.5 vol. of steel fiber also shows dramatic spalling at 300 °C. The experimental results found in this study can contribute to a better understanding of the behaviors of HPC and UHPC under fire and the role of steel fiber on the fire resistance. [O] . 2017

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8. Characterizing the Inter-Fiber Bond Strengths of Paper Pulps in Terms of A Breaking Energy. [R] . smith,jack c. graminski, edmond l. 1977

机译：用破碎能量表征纸浆的纤维间粘合强度。

First principles study of breaking energy and mechanical strength of Kevlar-29

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