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Stability of Ti in
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10.1063/1.2197291
/content/aip/journal/apl/88/16/10.1063/1.2197291
http://aip.metastore.ingenta.com/content/aip/journal/apl/88/16/10.1063/1.2197291
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Table I.

The calculated substitution enthalpy of Ti-doped (in kJ/mol at.) for the models using 16 unit cells (96 atoms). Positive enthalpies are unstable compared to the chosen reference state, either the internal reference (defined in the text) or the standard state. Results are shown both for fully relaxed and fixed unit cells. for all the models, and , , and have been specified for the models.

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/content/aip/journal/apl/88/16/10.1063/1.2197291
2006-04-20
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Stability of Ti in NaAlH4
http://aip.metastore.ingenta.com/content/aip/journal/apl/88/16/10.1063/1.2197291
10.1063/1.2197291
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