过冷液体和玻璃约束锗烯的压缩诱导相变

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2025-03-04 DOI:10.1007/s11051-025-06269-3

Vo Van Hoang, Nguyen Hoang Giang, Vladimir Bubanja

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引用次数: 0

摘要

通过分子动力学（MD）模拟研究了过冷液体和玻璃态锗烯的压缩相变。通过在零压力下将熔体冷却到300k得到玻璃态。然后，选取一些温度在\({T}_{g}\)以上和以下的原子构型作为从低密度到高密度等温压缩的初始过冷液体或玻璃二维（2D）模型，研究模型中压缩引起的相变。我们发现在高密度区形成的三角六（trh）锗烯是最稳定的状态。此外，我们还发现了系统中压缩诱导的过冷液体非晶化和非晶-非晶相变。

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Compression-induced phase transitions in supercooled liquid and glassy confined germanene

Compression-induced phase transitions in supercooled liquid and glassy confined germanene are studied via molecular dynamics (MD) simulations. Glassy state is obtained by cooling from the melt to 300 K under zero pressure. Then, some selected atomic configurations at temperatures above and below \({T}_{g}\) are taken as initial supercooled liquid or glassy two-dimensional (2D) models for the isothermal compression from low-density to high-density states in order to study compression-induced phase transitions in the models. We find formation of the triangular-hexa (trh) germanene as the most stable state in the high-density region. Moreover, we find the compression-induced amorphization of supercooled liquid and amorphous-amorphous phase transitions in the system.

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

期刊介绍： The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size. Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology. The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.