First-Principles Investigation of the Na⁺ Ion Transport Property in Oxyfluorinated Titanium(IV) Phosphate Na₃Ti₂P₂O₁₀F

Abstract

Na + ion batteries have now raised strong interest as replacements or alternatives of conventional Li + ion batteries. In this work, we investigated by first-principles calculation the Na + ion transport property of oxyfluorinated titanium(IV) phosphate Na 3 Ti 2 P 2 O 10 F, a recently reported candidate anode material. We have revealed in our simulation the 2-D ionic conduction in Na 3 Ti 2 P 2 O 10 F, with Na + ions moving cooperatively through a combination of intra-ring and inter-ring jumps in the ab-plane. This type of mechanism is made energetically favorable by (i) the dynamic Na distribution in the ring paths and (ii) the tendency for intraring Na + ions to assume maximum separation during actual synchronous motions. By modulating the amount of Na in the rings through aliovalent doping at Ti and P sites, significant improvement in the Na diffusion may be expected.

Data mining of molecular dynamics data reveals Li diffusion characteristics in garnet Li7La3Zr2O12

“…if the simulation is characterized by N atoms and T snapshots then it requires ( NT )2 operations), DCT relies on the computation of density and the neighboring search is done by indexing, requiring M calculations for a density map with M voxels. In addition, the nuclear density computation is ubiquitous in molecular dynamics simulations as a way to assist the interpretation of particle transport mechanism3738394041. The proposed method therefore can be used in conjunction with the exploratory data analysis of the nuclear density pattern.…”

Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations

“…We also evaluate the Li migration energies for all 400 compounds (Dataset 1) by using fast force‐field (FF) calculations. As mentioned before, first‐principles DFT approaches can precisely evaluate the Li migration energies for various inorganic solid‐state compounds by nudged elastic band (NEB) and/or first‐principles molecular dynamics (FPMD) techniques . However, these techniques have large computational demands, and the exhaustive evaluation of materials properties is thus technically difficult.…”

Парамагнитные центры в легированном хромом монокристалле Na-=SUB=-5-=/SUB=-AlF-=SUB=-2-=/SUB=-(PO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=-

“…В процессе поиска новых суперионных материалов, в которых проводимость обеспечивается переносом ионов натрия [1], авторы работ [2][3][4][5] провели исследования кристаллической структуры и ионной проводимости соединений Na 5 AlF 2 (PO 4 ) 2 и Na 5 GaF 2 (PO 4 ) 2 ; в обоих кристаллах был обнаружен структурный переход при ∼ 545 K. Величина ионной проводимости этих соединений (∼ 10 −7 S/cm при 293 K) увеличивается с ростом температуры, достигая значения ∼ 10 −4 S/cm при 600 K [4].…”