Molecular dynamics simulations on the tension and compression deformation of TiZrHf HCP medium entropy alloy

ZM Li and CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF MATERIALS SCIENCE, 60, 2061-2078 (2025).

DOI: 10.1007/s10853-024-10543-5

In this work, the deformation modes in TiZrHf MEA (medium entropy alloy) under tensile loading and compressive loading were investigated by molecular dynamics simulations. The orientation effect on the mechanical response was revealed by changing the orientation angle theta between c-axis and loading direction. Under tensile loading, the deformation mode changes from 1012\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$\left{ 10\overline12 \right}$$\enddocument tension twin at theta <= 30 degrees into recrystallization at theta = 45 degrees and 1011\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$\left{ 10\overline11 \right}$$\enddocument compression twin at theta = 60-75 degrees and BCC phase transformation at theta = 90 degrees. The nucleation stress of these deformation modes is always decreasing as the orientation angle increases. Under compressive loading, the deformation mode changes from 1011\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$\left{ 10\overline11 \right}$$\enddocument compression twin at theta <= 30 degrees to basal dislocations at theta = 45-60 degrees and 1011\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$\left{ 10\overline11 \right}$$\enddocument compression twin at theta = 75 degrees and BCC phase transformation at theta = 90 degrees. The nucleation stress first increases then decreases and finally increases with the increasing orientation angle. From the nucleation stress, strong anisotropy is observed on the mechanical response. However, tension-compression asymmetry is observed only for small orientation angle and large orientation angle.

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