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

<h4> Li<sub>14</sub>P<sub>2</sub>O<sub>3</sub>N<sub>6</sub>
 and Li<sub>7</sub>PN<sub>4</sub>: 
Computational study of two nitrogen rich crystalline LiPON electrolyte 
materials
</h4> <p>
    Ahmad Al-Qawasmeh  and
        N.A.W. Holzwarth<br />
<a href="https://doi.org/10.1016/j.jpowsour.2017.08.025">
       <i> Journal of Power Sources
        </i> <b>364</b> 410-419 (2017) </a> &nbsp;
      <a href="./1-s2.0-S0378775317310492-main.pdf">Local copy</a><p>

<p> <hr></p>


Two lithium oxonitridophosphate materials are computationally examined and found to be promising
solid electrolytes for possible use in all solid-state batteries having metallic 
Li anodes -- Li<sub>14</sub>P<sub>2</sub>O<sub>3</sub>N<sub>6</sub and
Li<sub>7</sub>PN<sub>4</sub>. 
The first principles simulations are in good agreement with the structural analyses reported in
the literature for these materials and the computed total energies indicate that both materials are stable
with respect to decomposition into binary and ternary products. The computational results suggest that
both materials are likely to form metastable interfaces with Li metal. The simulations also find both
materials to have Li ion migration activation energies comparable or smaller than those of related Li ion
electrolyte materials. Specifically, for Li<sub>7</sub>PN<sub>4</sub>,
 the experimentally measured activation energy can be
sured, but simulations predict it to be smaller than that measured for 
Li<sub>7</sub>PN<sub>4</sub>.

<p>
<hr><ul> <li><i><a href="../../index.html"> Home Page for N. A. W. 
Holzwarth </a></i> </li> <li><i><a href="/physics/index.html">Department 
of Physics Home Page</a></i> </li> <li><i><a 
href="http://www.wfu.edu/start.html">Wake Forest home 
page</a></i></li></ul>

</body></html>