摘要：Quartz is the primary rock-forming mineral of hot dry rocks (HDR). To investigate the nanoscale mechanical properties of rocks under high-temperature conditions, molecular dynamics (MD) simulations were conducted to establish uniaxial tension and compression models of quartz at an atomic scale. The Tersoff potential function was adopted to describe the interatomic interactions within the system, focusing on the mechanical behavior of single-crystal α-SiO2. The stress-strain responses of α-SiO2 under uniaxial loading at different temperatures were analyzed, and the fracture mechanism was further explored using the radial distribution function (RDF). The simulation results show that the silicon-oxygen tetrahedron structure of quartz mineral is generally stable. However, under external loading, the chemical bonds between adjacent tetrahedra connected via a shared oxygen atom are the most prone to failure, accompanied by an increase in bond angle. Damage under compression is more pronounced than that under tension. The tensile process consists of five distinct stages, i. e. elastic, plastic deformation, yielding, hardening, and failure, while the compressive process includes four: elastic, plastic, hardening, and failure, which are consistent with their macroscopic mechanical behaviors. High temperature can significantly alter the crystal configuration by changing Si-O bond lengths and angles, thereby weakening the crystal structure and reducing mechanical strength. As temperature increases from 300 K to 800 K, the elastic modulus, tensile strength, compressive strength, bulk modulus, and Poisson?s ratio of α-SiO2 decrease by 6. 87% - 13. 1%, 34. 05%, 15. 9%, 12. 2%, and 18. 5%, respectively. These findings indicate that elevated temperature can significantly accelerate the degradation of quartz strength. ? 2025 University of Petroleum, China. All rights reserved.

ISSN号：1673-5005

卷、期、页：卷49期3：116-124

发表日期：2025-06-01

期刊分区（SCI为中科院分区）：无

收录情况：EI（工程索引）

发表期刊名称：Zhongguo Shiyou Daxue Xuebao (Ziran Kexue Ban)/Journal of China University of Petroleum (Edition of Natural Science)

通讯作者：刘利,张润青,李雪,范高建,李永昕

第一作者：赫文豪,赵嵩卿,史怀忠,刘子龙

论文类型：期刊论文

论文概要：赫文豪,刘利,张润青,赵嵩卿,李雪,史怀忠,刘子龙,范高建,李永昕，Molecular simulation on mechanical response characteristics of quartz under high temperature conditions，Zhongguo Shiyou Daxue Xuebao (Ziran Kexue Ban)/Journal of China University of Petroleum (Edition of Natural Science)，2025，卷49期3：116-124

论文题目：Molecular simulation on mechanical response characteristics of quartz under high temperature conditions