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<h4>
  Computer Modeling of Lithium Phosphate
and Thiophosphate Electrolyte Materials
 </h4> <br>

 N. A. W. Holzwarth,  N. D. Lepley, and Yaojun A. Du,
Presented in poster form at  15th
International Meeting on Lithium  Batteries in Montreal, Canada, 
June 27-July 2, 2010.
Published in 
<a href="http://dx.doi.org/10.1016/j.jpowsour.2010.08.042">
<i> Journal of Power Sources</i></a>
<b>196</b> 6870-6876 (2011)
<a href=
"http://www.wfu.edu/~natalie/papers/IMLBpaper/LiPS.sdarticle.pdf">
local copy </a> <br>


<p>

In this work,  several lithium phosphate and thiophosphate materials are
modeled to determine their optimized lattice structures, their total 
energies, and their electronic structures. Included in this study are 
materials characterized by isolated phosphate and thiophosphate groups -- 
Li<sub>3</sub>PS<sub>4</sub> and Li<sub>3</sub>PO<sub>4</sub> and 
materials characterized by
phosphate and thiophosphate dimers -- 
Li<sub>4</sub>P<sub>2</sub>S<sub>6</sub> and 
Li<sub>4</sub>P<sub>2</sub>O<sub>6</sub>
and Li<sub>4</sub>P<sub>2</sub>S<sub>7</sub> and 
Li<sub>4</sub>P<sub>2</sub>O<sub>7</sub>.  In addition, the superionic
conducting material Li<sub>7</sub>P<sub>3</sub>S<sub>{11}</sub> is also modeled as are recently
discovered crystalline argyrodite materials Li<sub>7</sub>PS<sub>6</sub> and 
Li<sub>6</sub>PS<sub>5</sub>Cl.   A comparison of Li ion vacancy migration in 
Li<sub>4</sub>P<sub>2</sub>S<sub>7</sub> and 
Li<sub>4</sub>P<sub>2</sub>O<sub>7</sub> shows  the migration energy
barriers  in the thiophosphate to be smaller (less than one-half) than
  in the phosphate.




<p>
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