Ab initio simulation of crystallization of amorphous Ge-Te-In system

A. Zaidan, V. L. Ivanova, P. Petkov

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


Phase change materials are promising candidates for memory materials because their ability to change between amorphous to crystalline state or vice versa with the application of specific profile of heat. Due to fast transition between crystalline and amorphous form, chalcogenide based on Ge-Te has been regarded as potential candidate of phase change materials. Our investigation of amorphous structures of GeTe4 with indium dopant have shown that amorphous Ge-Te-In has a significant number of fourfold rings which are responsible for the rapid crystal growth in crystal-amorphous transition. In the present study, ab initio molecular dynamics were used to study crystallization process of GeTe4 with indium dopant (5, 10, 15 and 20 at%). The structural changes in transition process were analyzed by evaluation of ring statistics. Results from ab initio simulations show that crystallization of samples with 80-100 atoms occur in hundreds of picoseconds.

Original languageEnglish
Pages (from-to)554-559
Number of pages6
JournalBulgarian Chemical Communications
Issue number4
Publication statusPublished - 2013


  • Ab initio Molecular Dynamics
  • Chalcogenide
  • Crystallization


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