Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations

Liang  YF; Miranda  CR; Scandolo  S

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Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations

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Contrary to ordinary solids, which are normally known to harden by compression, the compressibility of SiO2 (silica) glass has a maximum at about 2-4 GPa and its mechanical strength shows a minimum around 10 GPa. At this pressure, the compression of silica glass undergoes a change from purely elastic to plastic, and samples recovered from above 10 GPa are found to be permanently densified. Using an improved, ab initio parametrized interatomic potential for SiO2 we provide here a unified picture of the compression mechanisms based on the pressure-induced appearance of unquenchable fivefold defects. By means of molecular-dynamic simulations we find them to be responsible for the reduction of the mechanical strength and for permanent densification. We also find that the compressibility maximum does not require changes of the tetrahedral network topology.

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《Physical review, B. Condensed matter and materials physics》 |2007年第2期|4205-1-4205-5-0|共5页
作者
Liang YF; Miranda CR; Scandolo S;
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作者单位

SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy;

Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy;

INFM, CNR, Natl Simulat Ctr, I-34014 Trieste, Italy;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
HIGH-PRESSURE DENSIFICATION; FUSED-SILICA; SIO2 GLASS; PENTACOORDINATE SILICON; AMORPHOUS SIO2; GEO2 GLASSES; RANGE ORDER; RAMAN; STATE; MELTS;

Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations

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