| Summary: | The quality of high-purity quartz (HPQ) that used in strategic industries is normally limited due to lattice impurities. In order to reveal the migration pathway of lattice impurities in quartz particles during phase transition from α-quartz to β-quartz, α-quartz and Al<sup>3+</sup>/Li<sup>+</sup>-substituted α-quartz (S-α-quartz) was investigated under 846.15 K and 101.325 kPa based on density functional theory. Results showed that β-quartz exhibited more interstitial volume, dominating the migration of lattice impurities. This further indicates that the phase transition process was beneficial for the migration of lattice impurity from a structural point of view. Moreover, Al<sup>3+</sup> and Li<sup>+</sup> mainly migrated from the intracell to lattice surface along the <i>c</i> axis. In addition, Li<sup>+</sup> migrated more easily than Al<sup>3+</sup> due to higher mean square displacement values. From a thermodynamic point of view, the lower energy barrier in the case of the Al<sup>3+</sup> and Li<sup>+</sup> lattice suggested that the presence of lattice impurities promoted phase transition. This study therefore provides an excellent theoretical basis for the removal of lattice impurities of HPQ from an atomic perspective, for the first time.
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