Molecular Dynamics Study on Deformation Mechanism of Grain Boundaries in Magnesium Crystal: Based on Coincidence Site Lattice Theory

<table class="fixed-width table-group" id="tab2"><tr><td><table class="table"><colgroup><col style="width:9.41em"/><col style="width:3.47em"/></colgroup><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr><td class="align_left"> Temperature <svg height="11.439pt" id="M61" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 17.8851 11.439" width="17.8851pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M290 -163V-135C183 -126 181 -122 181 -44V583C181 662 184 666 290 675V703H120V-163H290Z" id="g113-92"></path></g><g transform="matrix(.013,0,0,-0.013,4.485,0)"><path d="M667 0V28C619 34 599 43 546 100C496 154 386 277 311 372C378 440 449 512 488 547C551 605 575 615 650 622V650H410V622L433 619C478 614 479 604 449 568C404 513 337 443 282 390C254 364 234 350 212 345V520C212 609 222 616 299 622V650H41V622C120 616 128 611 128 520V128C128 41 120 34 44 28V0H304V28C221 34 212 41 212 128V318C229 321 242 318 266 291C355 185 436 87 514 0H667Z" id="g121-73"></path></g><g transform="matrix(.013,0,0,-0.013,13.234,0)"><path d="M226 -163V703H56V676C162 667 165 662 165 584V-43C165 -122 162 -126 56 -136V-163H226Z" id="g113-94"></path></g></svg></td><td class="align_center"> 10.0</td></tr><tr><td class="align_left">Relaxation time <svg height="12.4177pt" id="M62" style="vertical-align:-3.12937pt" version="1.1" viewbox="-0.0498162 -9.28833 20.7297 12.4177" width="20.7297pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M290 -163V-135C183 -126 181 -122 181 -44V583C181 662 184 666 290 675V703H120V-163H290Z" id="g113-92"></path></g><g transform="matrix(.013,0,0,-0.013,4.485,0)"><path d="M169 380V459C122 440 66 423 24 416V392C86 384 90 382 90 317V-135C90 -201 81 -207 17 -213V-240H253V-213C176 -207 169 -201 169 -125V6C182 -1 208 -11 238 -12C368 12 487 109 487 260C487 358 421 449 310 449C298 449 279 444 261 433L169 380ZM169 346C196 367 237 389 269 389C341 389 403 329 403 221C403 109 347 37 263 37C228 37 191 53 169 76V346Z" id="g121-110"></path></g><g transform="matrix(.013,0,0,-0.013,11.297,0)"><path d="M319 325C317 349 306 409 297 431C277 440 250 449 209 449C117 449 57 389 57 319C57 243 122 209 182 182C232 159 261 135 261 91C261 48 227 21 190 21C130 21 85 79 68 145L41 140C41 104 51 36 58 22C75 7 121 -12 172 -12C252 -12 337 35 337 126C337 195 286 231 210 262C166 281 126 304 126 348C126 388 152 417 191 417C240 417 274 378 294 318L319 325Z" id="g121-113"></path></g><g transform="matrix(.013,0,0,-0.013,16.068,0)"><path d="M226 -163V703H56V676C162 667 165 662 165 584V-43C165 -122 162 -126 56 -136V-163H226Z" id="g113-94"></path></g></svg></td><td class="align_center"> 50.00</td></tr><tr><td class="align_left">Time step <svg height="11.439pt" id="M63" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 18.929 11.439" width="18.929pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M290 -163V-135C183 -126 181 -122 181 -44V583C181 662 184 666 290 675V703H120V-163H290Z" id="g113-92"></path></g><g transform="matrix(.013,0,0,-0.013,4.485,0)"><path d="M54 437L27 408L31 397H101V103C101 37 94 32 30 26V0H266V25C187 33 180 36 180 110V397H288C299 404 304 428 298 437H180V477C179 562 190 610 203 630C214 647 230 659 256 659C289 659 318 641 337 622C346 612 355 612 364 619C374 627 380 635 383 643C388 655 387 667 378 678C362 697 333 710 299 712C260 707 225 689 189 659C135 613 119 563 112 541S101 490 101 458V437H54Z" id="g121-100"></path></g><g transform="matrix(.013,0,0,-0.013,9.507,0)"><path d="M319 325C317 349 306 409 297 431C277 440 250 449 209 449C117 449 57 389 57 319C57 243 122 209 182 182C232 159 261 135 261 91C261 48 227 21 190 21C130 21 85 79 68 145L41 140C41 104 51 36 58 22C75 7 121 -12 172 -12C252 -12 337 35 337 126C337 195 286 231 210 262C166 281 126 304 126 348C126 388 152 417 191 417C240 417 274 378 294 318L319 325Z" id="g121-113"></path></g><g transform="matrix(.013,0,0,-0.013,14.278,0)"><path d="M226 -163V703H56V676C162 667 165 662 165 584V-43C165 -122 162 -126 56 -136V-163H226Z" id="g113-94"></path></g></svg></td><td class="align_center"> 1.0</td></tr><tr><td class="align_left">Strain rate <svg height="11.439pt" id="M64" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 32.5649 11.439" width="32.5649pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M290 -163V-135C183 -126 181 -122 181 -44V583C181 662 184 666 290 675V703H120V-163H290Z" id="g113-92"></path></g><g transform="matrix(.013,0,0,-0.013,4.485,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z" id="g113-50"></path></g><g transform="matrix(.013,0,0,-0.013,10.725,0)"><path d="M368 703H309L44 -163H104L368 703Z" id="g113-48"></path></g><g transform="matrix(.013,0,0,-0.013,16.086,0)"><path d="M524 0V26C466 32 460 36 460 104V297C460 393 411 449 331 449C302 449 276 437 248 419C223 402 201 387 181 372V451C137 432 90 420 42 411V388C96 378 102 374 102 310V104C102 38 97 33 29 26V0H246V26C187 32 181 36 181 104V339C211 365 250 390 290 390C357 390 381 345 381 276V109C381 40 374 32 315 26V0H524Z" id="g121-108"></path></g><g transform="matrix(.013,0,0,-0.013,23.093,0)"><path d="M319 325C317 349 306 409 297 431C277 440 250 449 209 449C117 449 57 389 57 319C57 243 122 209 182 182C232 159 261 135 261 91C261 48 227 21 190 21C130 21 85 79 68 145L41 140C41 104 51 36 58 22C75 7 121 -12 172 -12C252 -12 337 35 337 126C337 195 286 231 210 262C166 281 126 304 126 348C126 388 152 417 191 417C240 417 274 378 294 318L319 325Z" id="g121-113"></path></g><g transform="matrix(.013,0,0,-0.013,27.864,0)"><path d="M226 -163V703H56V676C162 667 165 662 165 584V-43C165 -122 162 -126 56 -136V-163H226Z" id="g113-94"></path></g></svg></td><td class="align_center"> 50.0</td></tr><tr class="table-tr"><td colspan="2"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Calculation conditions for MD simulation.</div>

Journal of Materials

tab2

Table 2

Table 2: Molecular Dynamics Study on Deformation Mechanism of Grain Boundaries in Magnesium Crystal: Based on Coincidence Site Lattice Theory 