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

<div>The <svg height="11.8174pt" id="M102" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 39.6674 11.8174" width="39.6674pt" 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></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></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></g><g transform="matrix(.013,0,0,-0.013,20.919,0)"><path d="M535 230V280H52V230H535Z" id="g117-33"></path></g><g transform="matrix(.013,0,0,-0.013,31.456,0)"><path d="M600 480C600 590 528 650 384 650H143L137 622C222 614 225 607 210 531L130 127C113 41 106 36 23 28L17 0H294L300 28C204 36 195 42 212 127L243 284L314 263C327 263 339 263 352 264C465 271 600 337 600 480ZM508 481C508 351 402 304 329 304C289 304 265 311 250 317L295 559C302 594 310 606 323 611C335 616 350 619 367 619C455 619 508 573 508 481Z" id="g113-81"></path></g></svg> as a function of pressure for LiFeAs and NaFeAs.</div>

Advances in Materials Science and Engineering

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Figure 3

Figure 3: First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure 