The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

<table class="table-group" id="tab5"><tr><td><table class="table"><tr><td class="thead-hr" colspan="6"><hr/></td></tr><tr class="thead"><td class="align_left">Phase</td><td class="align_center">Density (g/cm<sup>3</sup>)</td><td class="align_center"><span style="width: 9.91063ptpx;"><svg height="9.10848pt" id="M85" style="vertical-align:-3.291111pt" version="1.1" viewbox="-0.0498162 -5.81737 9.91063 9.10848" width="9.91063pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z" id="g185-40"></path><glyph.data ascent="989" descent="-303" horiz-adv-x="447" vert-adv-y="447"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M357 391C357 416 325 451 270 451C241 451 179 431 146 400C109 365 97 334 97 307C97 248 143 213 196 180C250 146 261 123 261 101C261 75 237 40 190 40C153 40 110 72 86 109C81 116 68 119 55 112C37 102 24 87 24 66C24 30 85 -12 137 -12C229 -12 331 62 331 140C331 189 304 218 236 260C197 284 164 309 164 346C164 381 194 400 220 400C259 400 282 380 304 350C310 342 321 339 330 344C347 353 357 372 357 391Z" id="g50-116"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="381" vert-adv-y="381"></glyph.data></g></svg></span></td><td class="align_center"><span style="width: 8.90587ptpx;"><svg height="9.10848pt" id="M86" style="vertical-align:-3.291111pt" version="1.1" viewbox="-0.0498162 -5.81737 8.90587 9.10848" width="8.90587pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z" id="g185-40"></path><glyph.data ascent="989" descent="-303" horiz-adv-x="447" vert-adv-y="447"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M238 675C244 702 241 710 231 710C220 710 155 682 74 673L70 643H101C147 643 151 635 142 594L39 111C18 11 36 -12 55 -12C89 -12 170 38 223 103L207 129C176 98 130 68 118 68C113 68 108 72 114 102L238 675Z" id="g50-109"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="271" vert-adv-y="271"></glyph.data></g></svg></span></td><td class="align_center"><span style="width: 13.7835ptpx;"><svg height="9.10848pt" id="M87" style="vertical-align:-3.291111pt" version="1.1" viewbox="-0.0498162 -5.81737 13.7835 9.10848" width="13.7835pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z" id="g185-40"></path><glyph.data ascent="989" descent="-303" horiz-adv-x="447" vert-adv-y="447"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M781 91L765 118C733 86 702 70 693 70C686 70 685 77 692 106L738 297C772 439 736 451 712 451S675 445 647 431C605 410 526 356 452 257H450L459 294C491 426 459 451 429 451C403 451 386 445 361 431C312 404 239 343 170 253H168L188 333C208 411 205 451 175 451C148 451 85 417 24 346L39 318C57 338 100 374 112 374C120 374 122 372 115 339C91 226 62 112 28 -6L37 -12C59 -4 87 3 114 6C125 68 142 127 154 168C184 227 316 383 372 383C397 383 396 366 381 289C362 192 338 92 312 -6L317 -12C339 -5 367 3 396 6L434 170C468 234 598 383 650 383C668 383 676 369 664 319L609 90C593 23 600 -12 629 -12C654 -12 722 23 781 91Z" id="g50-110"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="805" vert-adv-y="805"></glyph.data></g></svg></span></td><td class="align_center"><span style="width: 17.3014ptpx;"><svg height="11.8174pt" id="M88" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 17.3014 11.8174" width="17.3014pt" 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="M377 665C166 665 44 494 44 317C44 126 183 -15 363 -15C547 -15 695 118 695 333C695 533 546 665 377 665ZM355 630C491 630 593 515 593 304C593 112 496 22 385 22C245 22 146 157 146 345S244 630 355 630ZM502 225V442H471C464 375 459 369 411 369H326C278 368 273 374 266 442H235V225H266C273 292 278 299 326 299H411C459 299 464 292 471 225H502Z" id="g113-137"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="739" vert-adv-y="739"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,9.607,3.132)"><path d="M786 370C786 572 637 650 431 650H137L130 618C217 606 220 603 204 519L129 127C115 48 107 39 26 30L18 0H270C410 0 516 20 609 75C722 140 786 240 786 370ZM683 373C683 178 547 40 323 40C298 40 264 40 241 45C213 51 207 64 220 127L295 545C304 582 309 595 320 601C335 610 367 613 406 613C570 613 683 538 683 373Z" id="g50-69"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="810" vert-adv-y="810"></glyph.data></g></svg></span></td></tr><tr><td class="thead-hr" colspan="6"><hr/></td></tr><tr><td class="align_left">InZr<sub>3</sub></td><td class="align_center">7.201</td><td class="align_center">2676.875</td><td class="align_center">4800.011</td><td class="align_center">2980.477</td><td class="align_center">314.897</td></tr><tr><td class="align_left">InZr</td><td class="align_center">7.662</td><td class="align_center">2476.89</td><td class="align_center">4504.19</td><td class="align_center">2760.842</td><td class="align_center">291.892</td></tr><tr><td class="align_left">In<sub>2</sub>Zr</td><td class="align_center">7.747</td><td class="align_center">2467.895</td><td class="align_center">4400.46</td><td class="align_center">2746.552</td><td class="align_center">287.773</td></tr><tr><td class="align_left"><i>α</i>-In<sub>3</sub>Zr</td><td class="align_center">7.876</td><td class="align_center">2453.963</td><td class="align_center">4237.448</td><td class="align_center">2723.632</td><td class="align_center">285.176</td></tr><tr class="table-tr"><td colspan="6"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Sound velocity, density, and Debye temperature of In-Zr compounds.

Advances in Condensed Matter Physics

tab5

Table 5

Table 5: The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations 