Comments welcome via email: <a href="mailto:natalie@wfu.edu"> 
natalie@wfu.edu. </a><br><br>

<h4>
Computational study of Li<sub>3</sub>BO<sub>3</sub> and 
Li<sub>3</sub>BN<sub>2</sub> 
I: Electrolyte properties of pure and doped crystals
and
II:  Stability analysis
of pure phases and of model interfaces with Li anodes
</h4>
<p>
   Yan Li, Zachary D. Hood,
        and N.A.W. Holzwarth<br />
      <a href="https://doi.org/10.1103/PhysRevMaterials.5.085402">
     Physical Review Materials <b>5 </b>, 085402 (2021) (I)</a> &nbsp;
     and
      <a href="https://doi.org/10.1103/PhysRevMaterials.5.085403">
     Physical Review Materials <b>5 </b>, 085403 (2021) (II)</a> &nbsp;&nbsp;
     Local copies:  <a href="./PhysRevMaterials.5.085402.pdf">I</a>
     &nbsp;&nbsp; and <a href="./PhysRevMaterials.5.085403.pdf">II</a><p>

<p>
<hr></p>

 Li<sub>3</sub>BO<sub>3</sub> and Li<sub>3</sub>BN<sub>2</sub>
 materials have promising properties for use in all solid-state batteries 
and other
technologies dependent on electrolytes with significant ionic conductivity.
Paper I explores the mechanizes for significant ionic conductivity and also
the stability of the materials relative a pure Li metal interface.   Paper II
studies structural properties of these materials.   Particularly, a modified
 structure of &alpha;-Li<sub>3</sub>BN<sub>2</sub> is found to be dynamically
stable compared with the structure reported in the literature.

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