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

<table class="table-group" id="tab3"><tr><td><table class="table"><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr class="thead"><td class="align_left">Phase</td><td class="align_center"><span style="width: 18.1457ptpx;"><svg height="11.8174pt" id="M69" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 18.1457 11.8174" width="18.1457pt" 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="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z" id="g113-68"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="668" vert-adv-y="668"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 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158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z" id="g113-68"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="668" vert-adv-y="668"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M290 377C321 398 342 415 358 430C378 450 389 473 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C112 529 154 573 208 573S303 542 303 482C303 409 233 370 141 341L149 308C165 313 190 319 215 319C272 319 341 283 341 193C342 98 292 43 222 43C163 43 122 72 96 94C88 101 79 100 70 94C61 87 47 73 46 60C44 47 48 37 62 23C76 10 118 -12 165 -12C238 -12 430 62 430 223C430 297 379 359 290 375V377Z" id="g50-52"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,13.051,3.132)"><path d="M290 377C321 398 342 415 358 430C378 450 389 473 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C112 529 154 573 208 573S303 542 303 482C303 409 233 370 141 341L149 308C165 313 190 319 215 319C272 319 341 283 341 193C342 98 292 43 222 43C163 43 122 72 96 94C88 101 79 100 70 94C61 87 47 73 46 60C44 47 48 37 62 23C76 10 118 -12 165 -12C238 -12 430 62 430 223C430 297 379 359 290 375V377Z" id="g50-52"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g></svg></span></td><td class="align_center"><span style="width: 18.1457ptpx;"><svg height="11.8174pt" id="M73" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 18.1457 11.8174" width="18.1457pt" 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="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z" id="g113-68"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="668" vert-adv-y="668"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z" id="g50-53"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,13.051,3.132)"><path d="M462 177V227H365V632H320C217 496 116 350 21 208V177H284V109C284 43 280 38 190 31V0H451V31C369 38 365 43 365 108V177H462ZM284 227H88C155 336 218 430 282 519H284V227Z" id="g50-53"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g></svg></span></td><td class="align_center"><span style="width: 18.1457ptpx;"><svg height="11.927pt" id="M74" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 18.1457 11.927" width="18.1457pt" 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="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z" id="g113-68"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="668" vert-adv-y="668"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M141 347C171 480 264 541 327 570C364 587 403 599 436 605L429 641C389 634 339 622 300 609C191 570 37 458 37 239C37 86 126 -12 245 -12C367 -12 454 89 454 210C454 314 380 397 272 397C252 397 230 390 208 380L141 347ZM231 338C323 338 366 257 366 174C366 108 340 27 263 27C180 27 129 123 129 244C129 268 130 292 135 310C158 323 193 338 231 338Z" id="g50-55"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,13.051,3.132)"><path d="M141 347C171 480 264 541 327 570C364 587 403 599 436 605L429 641C389 634 339 622 300 609C191 570 37 458 37 239C37 86 126 -12 245 -12C367 -12 454 89 454 210C454 314 380 397 272 397C252 397 230 390 208 380L141 347ZM231 338C323 338 366 257 366 174C366 108 340 27 263 27C180 27 129 123 129 244C129 268 130 292 135 310C158 323 193 338 231 338Z" id="g50-55"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g></svg></span></td></tr><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr><td class="align_left">InZr<sub>3</sub></td><td class="align_center">140.589</td><td class="align_center">75.373</td><td class="align_center"> </td><td class="align_center"> </td><td class="align_center">70.192</td><td class="align_center"> </td></tr><tr><td class="align_left">InZr</td><td class="align_center">129.626</td><td class="align_center">74.343</td><td class="align_center"> </td><td class="align_center"> </td><td class="align_center">67.083</td><td class="align_center"> </td></tr><tr><td class="align_left">In<sub>2</sub>Zr</td><td class="align_center">124.925</td><td class="align_center">63.411</td><td class="align_center">49.866</td><td class="align_center">224.796</td><td class="align_center">42.994</td><td class="align_center">56.707</td></tr><tr><td class="align_left"><i>α</i>-In<sub>3</sub>Zr</td><td class="align_center">129.757</td><td class="align_center">53.044</td><td class="align_center">42.007</td><td class="align_center">172.837</td><td class="align_center">40.61</td><td class="align_center">63.057</td></tr><tr class="table-tr"><td colspan="7"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Calculated elastic constants <svg height="14.1649pt" id="M68" style="vertical-align:-5.529pt" version="1.1" viewbox="-0.0498162 -8.6359 15.0675 14.1649" width="15.0675pt" 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="M645 631C614 643 545 666 457 666C215 666 23 519 23 283C23 90 158 -16 337 -16C412 -16 489 2 522 10C543 39 590 127 606 167L580 181C519 89 459 18 348 18C201 18 122 136 122 287C122 464 244 632 435 632C544 632 602 595 608 472L639 475C643 526 645 581 645 631Z" id="g113-68"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="668" vert-adv-y="668"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.619,3.132)"><path d="M250 606C250 634 233 656 203 656C168 656 146 618 146 593C146 564 169 545 192 545C227 545 250 573 250 606ZM227 95L212 119C187 98 152 71 135 71C129 71 128 78 134 102L207 373C219 418 217 451 194 451C165 451 92 411 30 351L44 326C77 353 106 371 114 371C124 371 121 357 117 341L55 97C32 5 46 -12 70 -12C108 -12 191 51 227 95Z" id="g50-106"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="280" vert-adv-y="280"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,10.5,3.132)"><path d="M400 606C400 634 383 656 353 656C316 656 294 620 294 593C294 564 317 545 343 545C375 545 400 573 400 606ZM366 351C379 413 381 451 356 451C323 451 251 408 183 341L199 313C223 335 267 365 277 365C285 365 284 354 277 312C245 132 222 27 193 -100C182 -148 160 -188 131 -188C113 -188 90 -178 75 -170C64 -164 55 -168 48 -175C38 -185 24 -203 24 -222S48 -257 71 -257C89 -257 131 -241 186 -192C243 -141 286 -46 310 74L366 351Z" id="g50-107"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="430" vert-adv-y="430"></glyph.data></g></svg> (GPa) for In-Zr compounds.

Advances in Condensed Matter Physics

tab3

Table 3

Table 3: The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations 