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

<h4>
Computer Modeling of Crystalline Electrolyteses -- 
Lithium Thiophosphates and Phosphates

</h4> <br>

N. D. Lepley and  N. A. W. Holzwarth, 
<a href="http://dx.doi.org/10.1149/1.3644902">
<i>  ECS Transactions </i>  <b>35</b> (14) 39-51 (2011)</a>

<a href=
"http://www.wfu.edu/~natalie/papers/ecs2011/ecst2011.pdf">
local copy </a> <br>


<p>

First principles modeling techniques are used to examine the stabilities,
 structures, and Li ion migration properties of (thio)phosphate
electrolyte materials, focusing on the "superionic" electrolyte
Li<sub>7</sub>P<sub>3</sub>S<sub>11</sub>. We report on our progress 
toward understanding both 
vacancy and interstitial mechanisms for Li ion migration.



<p>
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