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<h4>
Modeling interfaces between solids: Application to Li battery materials
</h4>
<p>
  N. D. Lepley and N. A. W. Holzwart<br />
  <a href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.92.214201">
   Phys. Rev. B <b>92</b> 214201  (2015)<a> &nbsp; 
   <a href="./interfaceman.pdf">Local copy</a>
  <p>


<p>
<hr></p>

We present a general scheme to model an energy for analyzing interfaces 
between crystalline solids, quantitatively including the effects of 
varying configurations and lattice strain. This scheme is successfully 
applied to the modeling of likely interface geometries of several solid 
state battery materials including Li metal, Li<sub>3</sub>PO<sub>4</sub>, 
Li<sub>3</sub>PS<sub>4</sub>, Li<sub>2</sub>O, and Li<sub>2</sub>S. 
Our formalism, together with a partial density of states analysis, 
allows us to characterize the thickness, stability, and transport properties 
of these interfaces. We find that all of the interfaces in this study are 
stable with the exception of Li<sub>3</sub>PS<sub>4</sub>/Li. For this 
chemically unstable interface, the partial density of states helps to 
identify mechanisms associated with the interface reactions. Our 
energetic measure of interfaces and our analysis of the band alignment 
between interface materials indicate multiple factors, which may be 
predictors of interface stability, an important property of solid 
electrolyte systems.

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