Comments welcome via email: <a href="mailto:natalie@wfu.edu"> 
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<h4>
  First principles simulations of Li ion migration in materials related to LiPON
electrolytes </h4> <br>

Yaojun A. Du and  N. A. W. Holzwarth, 
<i>  ECS Transactions </i>  <b>25</b> (36)  27-26 (2010)
<a href=
"http://www.wfu.edu/~natalie/papers/ecst/ECT000027.pdf">
local copy </a> <br>
Official link: <a href="http://dx.doi.org/10.1149/1.3393837">
http://dx.doi.org/10.1149/1.3393837</a> </p>


<p>

In an effort to understand stability and ionic conduction mechanisms
in the LiPON family of solid electrolytes, we have carried out first
principles calculations of several related crystalline materials. Simulation
results include heats of formation, zone center lattice vibrational
modes, and activation energies for Li ion migration. In the
course of this work, we discovered new stable crystalline forms of
Li<sub>2</sub>PO<sub>2</sub>N, based on the previously 
known phosphate chain structure
of LiPO<sub>3</sub>.




<p>
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