Scholarlink

<p>Based on the idea that the nitride ion (N<sup>3−</sup>) could be polarizable and have the ability to facilitate fast lithium-ion conduction, lithium nitride (Li<sub>3</sub>N) has become and remains the subject of intense interdisciplinary research. Based on the often-cited correlation between the soft anion lattice and improved ionic transport, the aim of this research is to prove how the polarizability of the anion sublattice affects ion transport. Specifically, we systematically tune the anion framework polarizability in the superionic Li<sub>3</sub>N by adjusting the fractional occupancy of the nitride anion with sulfide ion (S<sup>2−</sup>) and oxide ion (O<sup>2−</sup>). Phonon density of states is employed to assess changes in lattice stiffness and Debye frequencies. Results of phonon density of states well matches with results of bond valence sum energy (BVSE) and nudged elastic band (NEB) approaches. Findings reveal that lattice softness has a significant impact on ionic transport: softer bonds reduce the activation energy while also lowering the pre-factor associated with ion movement. This study develops an alternative approach against high-cost molecular dynamics simulation approach in solids.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Probing Ion Transportation in β-Li3N Solid Electrolyte Via Lattice Dynamics Approach

  • 期刊论文

  • 发表日期：

    2026年6月22日

查看全文
  • Mayank Shriwastav,
  • Abhishek Kumar Gupta,
  • D. K. Dwivedi

摘要

Based on the idea that the nitride ion (N3−) could be polarizable and have the ability to facilitate fast lithium-ion conduction, lithium nitride (Li3N) has become and remains the subject of intense interdisciplinary research. Based on the often-cited correlation between the soft anion lattice and improved ionic transport, the aim of this research is to prove how the polarizability of the anion sublattice affects ion transport. Specifically, we systematically tune the anion framework polarizability in the superionic Li3N by adjusting the fractional occupancy of the nitride anion with sulfide ion (S2−) and oxide ion (O2−). Phonon density of states is employed to assess changes in lattice stiffness and Debye frequencies. Results of phonon density of states well matches with results of bond valence sum energy (BVSE) and nudged elastic band (NEB) approaches. Findings reveal that lattice softness has a significant impact on ionic transport: softer bonds reduce the activation energy while also lowering the pre-factor associated with ion movement. This study develops an alternative approach against high-cost molecular dynamics simulation approach in solids.