Microscopic Thermo-Mechanical Properties and Phase Transition of Bulk Ice-Ih
PC Wei and WW Niu and C Yao and ZY He and YY Zheng and W Ma, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 48, 4491-4505 (2024).
DOI: 10.1002/nag.3856
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
(112
Return to Publications page