块冰的微观热力学性质和相变

IF 3.4 2区 工程技术 Q2 ENGINEERING, GEOLOGICAL International Journal for Numerical and Analytical Methods in Geomechanics Pub Date : 2024-10-03 DOI:10.1002/nag.3856
Pengchang Wei, Weiwei Niu, Chi Yao, Zhenyu He, Yuan-Yuan Zheng, Wei Ma
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引用次数: 0

摘要

块冰的冰水相变会随着温度和外部载荷的变化而发生,从而对其机械特性产生重大影响。人们对温度和剪切载荷对块冰的热机械特性及其相变演化的耦合效应知之甚少,尤其是在纳米尺度上。本研究采用分子动力学(MD)模拟方法研究了块冰-Ih 体系在不同温度(73-270 K)和剪切路径下的微尺度热机械行为,讨论了其相变、弹性特性、结构变形机制和结构各向异性。模拟结果表明:(1)块冰-Ih 体系的剪切模量、剪切强度和极限剪切应变随温度升高呈线性下降,这与之前的研究结果一致。(2) 建立了两种块冰-Ih 体系失效模式,如 73-225 K 时的固液相共存和 250-270 K 时的液相共存。(4) 与垂直剪切(XZ()和 YZ())方向相比,沿水平剪切(XY(0001))方向的力学响应对温度效应最为敏感。
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Microscopic Thermo-Mechanical Properties and Phase Transition of Bulk Ice-Ih

The ice–water phase transition of bulk ice could develop with varying temperatures and external loads, significantly affecting its mechanical properties. The coupling effect of temperature and shear loads on the thermo-mechanical properties of bulk ice and its phase transition evolution is poorly understood, especially at the nanoscale. In this study, molecular dynamics (MD) simulation method was employed to investigate the thermo-mechanical behaviours of bulk ice-Ih system at the microscale under various temperatures (73–270 K) and shear paths, where its phase transition, elastic properties, structure deformation mechanism and structural anisotropy were discussed. The simulation results show that (1) the shear modulus, shear strength and ultimate shear strain of bulk ice-Ih system could linearly decrease with rising temperature, aligning with previous studies. (2) Two types of failure modes from bulk ice-Ih system were founded, such as solid–liquid phase co-existence at 73–225 K and liquid phase at 250–270 K. (3) Ice melting into water was attributed to the fracture of hydrogen bond during shear process. (4) Compared to vertical shearing (XZ ( 11 2 ¯ 0 $11\bar{2}0$ ) and YZ ( 01 1 ¯ 0 $01\bar{1}0$ )) directions, the mechanical response along the horizontal shearing (XY (0001)) direction was most sensitive to temperature effect.

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来源期刊
CiteScore
6.40
自引率
12.50%
发文量
160
审稿时长
9 months
期刊介绍: The journal welcomes manuscripts that substantially contribute to the understanding of the complex mechanical behaviour of geomaterials (soils, rocks, concrete, ice, snow, and powders), through innovative experimental techniques, and/or through the development of novel numerical or hybrid experimental/numerical modelling concepts in geomechanics. Topics of interest include instabilities and localization, interface and surface phenomena, fracture and failure, multi-physics and other time-dependent phenomena, micromechanics and multi-scale methods, and inverse analysis and stochastic methods. Papers related to energy and environmental issues are particularly welcome. The illustration of the proposed methods and techniques to engineering problems is encouraged. However, manuscripts dealing with applications of existing methods, or proposing incremental improvements to existing methods – in particular marginal extensions of existing analytical solutions or numerical methods – will not be considered for review.
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