中国石油大学学报（自然科学版）2025，Vol.49Issue(3)：116-124,9.DOI:10.3969/j.issn.1673-5005.2025.03.012
高温作用下石英力学性质响应特征的分子模拟
Molecular simulation on mechanical response characteristics of quartz under high temperature conditions
摘要
Abstract
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 u-niaxial 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 struc-ture 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,harden-ing,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 me-chanical strength.As temperature increases from 300 K to 800 K,the elastic modulus,tensile strength,compressive strength,bulk modulus,and Poisson̍s 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.关键词
石英/分子模拟/力学性质/高温作用/微观机制Key words
quartz/molecular dynamics/mechanical properties/high temperature action/microscopic mechanism分类
天文与地球科学引用本文复制引用
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..高温作用下石英力学性质响应特征的分子模拟[J].中国石油大学学报（自然科学版）,2025,49(3):116-124,9.基金项目
国家自然科学基金项目(52274016) （52274016）
中国石油大学(北京)科研基金项目(2462022YXZZ007,2462022BJRC012) （北京）
