Atomistic Simulation Study on Spall Failure and Damage Evolution in Single-Crystalline Ta at Elevated Temperatures
Yuntian Wang1,2, Taohua Liang1,2, Yuan Zhou1,2, Weimei Shi1,2, Lijuan Huang1,2, Yuzhu Guo3,*
1 Sichuan Provincial Engineering Research Center of Thermoelectric Materials and Devices, Chengdu, 610041, China
2 Postdoctor Innovation and Practice Base, Chengdu Polytechnic, Chengdu, 610041, China
3 School of Civil Engineering, Changsha University of Science and Technology, Changsha, 410114, China
* Corresponding Author: Yuzhu Guo. Email: 
Computers, Materials & Continua https://doi.org/10.32604/cmc.2025.071624
Received 08 August 2025; Accepted 17 October 2025; Published online 06 November 2025
Abstract
This investigation utilizes non-equilibrium molecular dynamics (NEMD) simulations to explore shock-induced spallation in single-crystal tantalum across shock velocities of 0.75–4 km/s and initial temperatures from 300 to 2000 K. Two spallation modes emerge: classical spallation for shock velocity below 1.5 km/s, with solid-state reversible Body-Centered Cubic (BCC) to Face-Centered Cubic (FCC) or Hexagonal Close-Packed (HCP) phase transformations and discrete void nucleation-coalescence; micro-spallation for shock velocity above 3.0 km/s, featuring complete shock-induced melting and fragmentation, with a transitional regime (2.0–2.5 km/s) of partial melting. Spall strength decreases monotonically with temperature due to thermal softening. Elevated temperatures delay void nucleation but increase density, expanding spall regions and enhancing structural disorder with reduced BCC recovery. For micro-spallation, melting exacerbates damage, causing smaller voids and intensified atomic ejection, which increases with temperature. Free surface velocity profiles indicate damage: in classical spallation, first drop marks nucleation, and pullback signals spall layers. In micro-spallation, the first drop is irrelevant, but remains valid. Temperature delays pullback signals and weakens Hugoniot Elastic Limit. This study clarifies temperature-shock coupling in Ta spallation, aiding failure prediction in high-temperature shock environments.
Keywords
Single-crystal tantalum; temperature effect; shock-induced spallation; damage evolution
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