Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in α-zirconium

被引：9

作者：

Torres, Edmanuel ^{[1
]}

机构：

[1] Chalk River Labs, Canadian Nucl Labs, Chalk River, ON K0J 1J0, Canada

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2021年 / 197卷

关键词：

Zirconium; Molecular dynamics; Grain boundaries; Deformation; Mechanical strength; CLOSE-PACKED METALS; MOLECULAR-DYNAMICS; PHASE-TRANSFORMATION; POLYCRYSTALLINE ZR; FCC METALS; ZIRCALOY-4; TENSILE; SIMULATION; CASCADES; TEXTURE;

D O I：

10.1016/j.commatsci.2021.110600

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the structure, energetics and mechanical deformation of symmetric tilt grain boundaries (STGB) in hexagonal close-packed Zr (alpha-Zr). Molecular dynamics (MD) simulations are performed to determine the equilibrium structures of STGBs with [0001], [1100] and [1120] tilt axes with respect to the misorientation angle. We characterized the atomic structure and energy of STGBs, determined within the coincidence site lattice model, for the tilt axes considered. Subsequently, we performed simulations of uniaxial tensile loading to evaluate their mechanical response under mechanical deformation. Our results provide a comprehensive characterization of STGBs in alpha-Zr in a wide variety of conditions, and therefore substantially contributing to the understanding of the mechanical properties of alpha-Zr-based materials.

引用

页数：8

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