First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure

<div>(a) The quotient of shear to bulk modulus <span class="nowrap"><svg height="11.439pt" id="M115" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 22.2433 11.439" width="22.2433pt" 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="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z" id="g113-72"></path></g><g transform="matrix(.013,0,0,-0.013,8.892,0)"><path d="M368 703H309L44 -163H104L368 703Z" id="g113-48"></path></g><g transform="matrix(.013,0,0,-0.013,14.253,0)"><path d="M578 512C578 619 494 650 387 650H140L134 622C219 615 223 609 210 542L127 119C112 40 104 34 23 28L17 0H235C317 0 387 7 444 33C515 65 564 122 564 195C564 289 495 335 412 352V354C505 373 578 422 578 512ZM486 510C486 422 423 367 314 367H257L294 565C299 591 305 602 315 608C324 614 339 617 362 617C421 617 486 595 486 510ZM466 200C466 100 393 35 296 35C222 35 198 51 212 127L250 333H303C388 333 466 303 466 200Z" id="g113-67"></path></g></svg>,</span> (b) the Cauchy pressure, (c) Poisson’s ratio <i>ν</i>, and (d) the Vickers hardness <svg height="11.927pt" id="M116" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 14.83 11.927" width="14.83pt" 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="M828 650H570L564 622C646 614 650 609 634 524L604 366H253L281 524C296 608 308 615 382 622L388 650H132L126 622C211 615 214 609 198 524L121 122C106 42 102 35 23 28L17 0H276L282 28C196 35 191 40 206 122L243 324H597L559 123C544 42 537 35 452 28L446 0H710L716 28C632 35 628 43 643 122L719 524C735 610 741 615 822 622L828 650Z" id="g113-73"></path></g><g transform="matrix(.0091,0,0,-0.0091,10.075,3.132)"><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></g></svg> versus pressure for LiFeAs and NaFeAs.</div>

Advances in Materials Science and Engineering

fig4

Figure 4

Figure 4: First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure 