Temperature-induced migration of Σ3112 twin boundaries in NiCr alloy

YX Shen and IJ Beyerlein, JOURNAL OF MATERIALS SCIENCE, 60, 18375-18392 (2025).

DOI: 10.1007/s10853-025-11276-9

Molecular dynamics (MD) simulations are used to investigate the migration of a Sigma 3112\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$\Sigma 3{112}$$\enddocument type incoherent twin boundary (ITB) in NiCr alloys. A rigid-body grid search combined with multiple chemical distributions is employed to construct ITB structures and assess the influence of local atomic environments. A correlation between local atomic distribution and boundary energy in NiCr alloy is established. The effects of alloy composition, interatomic potential, and variation in Cr solute distribution are systematically examined. Significant variability in ITB migration velocity is observed across different chemical distributions, especially in Ni70\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_70$$\enddocumentCr30\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_30$$\enddocument. A unique transition from planar to stepwise migration occurs in Ni70\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_70$$\enddocumentCr30\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_30$$\enddocument and Ni80\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_80$$\enddocumentCr20\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_20$$\enddocument even when ITBs are well separated and interaction effects are negligible, which is not observed in pure Ni or Ni90\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_90$$\enddocumentCr10\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_10$$\enddocument. This transition is strongly temperature-dependent and linked to local composition effects. Thermally activated migration is confirmed through Arrhenius analysis, with Ni70\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_70$$\enddocumentCr30\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$_30$$\enddocument showing a low activation energy and a velocity plateau at high temperatures. These results underscore the complex coupling between composition, local chemical disorder, and thermal effects in ITB motion in NiCr alloys. The migration data and insights provided here serve as important input for multiscale models, such as phase-field simulations, aiming to predict interface dynamics in chemically complex Ni-based alloys.

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