剪切胚形成过多导致高压抑制可塑性

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL npj Computational Materials Pub Date : 2024-07-13 DOI:10.1038/s41524-024-01348-w
Brenden W. Hamilton, Timothy C. Germann
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引用次数: 0

摘要

高压剪切带的形成是高能材料中的一个关键现象,因为它对机械强度和机械化学活化都有影响。虽然已知剪切带会在各种此类材料中发生,但分子晶体的支配动力学机制尚未得到很好的定义。我们对高能材料 1,3,5-三硝基全氢-1,3,5-三嗪(RDX)中冲击波诱导的剪切带形成进行了分子动力学模拟,以评估剪切带成核过程。我们发现,在高压条件下,剪切带的初始形成点--"胚胎"--在剪切带形成和增长之前形成过量并迅速降低偏离应力。这就抑制了塑性变形。局部聚类分析用于量化这种机制,并将其与在较低压力下出现的更典型的剪切带形成对比。这些结果表明,这种机制在本质上是可逆的,并且在压力升高时会取代剪切带的形成。我们预计,这些结果将对高应变率应用材料(如用于高能炸药和高超音速系统的材料)的建模和开发产生广泛影响。
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High pressure suppression of plasticity due to an overabundance of shear embryo formation

High pressure shear band formation is a critical phenomenon in energetic materials due to its influence on both mechanical strength and mechanochemical activation. While shear banding is known to occur in a variety of these materials, the governing dynamics of the mechanisms are not well defined for molecular crystals. We conduct molecular dynamics simulations of shock wave induced shear band formation in the energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) to assess shear band nucleation processes. We find, that at high pressures, the initial formation sites for shear bands, “embryos”, form in excess and rapidly lower deviatoric stresses prior to shear band formation and growth. This results in the suppression of plastic deformation. A local cluster analysis is used to quantify and contrast this mechanism with a more typical shear banding seen at lower pressures. These results demonstrate a mechanism that is reversible in nature and that supersedes shear band formation at increased pressures. We anticipate that these results will have a broad impact on the modeling and development of high-strain rate application materials such as those for high explosives and hypersonic systems.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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