通过刚性单位模式诱导的三石墨烯和T石墨烯的负热膨胀
1School of Chemical Sciences, Indian Association for the Cultivation of Science, Kolkata 700032, West Bengal, India.
Journal of the American Chemical Society
|September 7, 2022
概括
三石墨烯 (TrG) 和T石墨烯 (TG) 具有异常大的负热膨胀系数 (NTE),在高温下保持这种特性. 这些发现显示出具有优越热稳定的先进材料的潜力.
科学领域:
- 材料科学
- 凝聚物质物理学
- 计算化学
背景情况:
- 具有负热膨胀 (NTE) 的材料对于高级应用至关重要.
- 石墨烯表现出高达1000K的NTE,突出显示了二维碳材料的潜力.
研究的目的:
- 调查和报告三石墨烯 (TrG) 和T石墨烯 (TG) 中非常大的负热膨胀系数.
- 了解这些新型石墨烯结构中增强NTE的潜在机制.
主要方法:
- 准的近似 (QHA) 计算被用来确定热膨胀系数.
- 使用ab initio分子动力学 (AIMD) 模拟来研究声子模式和结构动力学.
主要成果:
- 三石墨烯 (TrG) 和T石墨烯 (TG) 的负热膨胀系数显著.
- 计算的系数为TrG的4200K和TG的2900K是负的.
- 软音频模式,特别是3个成员 (TrG) 和4个成员 (TG) 环中的旋转,驱动NTE.
结论:
- TrG和TG具有非常高的NTE特性,超过传统石墨烯的特性.
- 观察到的NTE归因于特定的声子模式和局部环形扭曲,为设计高级二维材料提供了洞察力.
更多相关视频
06:57Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
Published on: July 17, 2020
2.3K
11:24Optimized Fabrication Procedure for High-Quality Graphene-based Moiré Superlattice Devices
Published on: July 11, 2025
6.0K
相关概念视频
Thermal Strain
2.2K
Thermal strain is a concept that arises when we consider how temperature changes affect structures. Unlike the conventional assumption that structures remain constant under load, real-world scenarios often involve temperature fluctuations that can significantly impact these structures. Consider a homogeneous rod with a uniform cross-section resting freely on a flat horizontal surface. If the rod's temperature increases, the rod elongates. This elongation is proportional to the temperature...
2.2K
Thermal Expansion
4.5K
The expansion of alcohol in a thermometer is one of many commonly encountered examples of thermal expansion, which is the change in size or volume of a given system as its temperature changes. The most visible example is the expansion of hot air. When air is heated, it expands and becomes less dense than the surrounding air, which then exerts an upward force on the hot air to, for example, make steam and smoke rise, and hot air balloons float. The same behavior happens in all liquids and gases,...
4.5K
Thermal Sigmatropic Reactions: Overview
2.1K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.1K
Thermal expansion and Thermal stress: Problem Solving
1.3K
San Francisco's Golden Gate Bridge is exposed to temperatures ranging from -15 °C to 40 °C. At its coldest, the main span of the bridge is 1275 m long. Assuming that the bridge is made entirely of steel, what is the change in its length between these temperatures?
To solve the problem, first, identify the known and unknown quantities. The initial length (L) of the bridge is 1275 m, the coefficient of linear expansion (α) for steel is 12 x 10-6/°C, and the change in...
To solve the problem, first, identify the known and unknown quantities. The initial length (L) of the bridge is 1275 m, the coefficient of linear expansion (α) for steel is 12 x 10-6/°C, and the change in...
1.3K
Thermal Stress
2.5K
If the temperature of an object is changed while it is prevented from expanding or contracting, the object is subjected to stress. The stress is compressive if the object expands in the absence of constraint and tensile if it contracts. This stress resulting from temperature change is known as thermal stress. It can be quite large and can cause damage. To avoid this stress, engineers may design components so they can expand and contract freely. For instance, on highways, gaps are deliberately...
2.5K
Shearing Strain
592
The shearing strain represents a cubic element's angular change when subjected to shearing stress. This type of stress can transform a cube into an oblique parallelepiped without influencing normal strains. The cubic element experiences a significant transformation when exposed solely to shearing stress. Its shape alters from a perfect cube into a rhomboid, clearly demonstrating the effect of shearing strain. The degree of this strain is considered positive if it reduces the angle between...
592
