Ordering and diffusion in liquid magnesium antimonide (Mg 3 Sb 2 ) from hypernetted-chain theory and molecular dynamics simulation
Ionics, cilt.25, sa.6, ss.2711-2717, 2019 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 25 Sayı: 6
- Basım Tarihi: 2019
- Doi Numarası: 10.1007/s11581-018-2757-2
- Dergi Adı: Ionics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.2711-2717
- Anahtar Kelimeler: Liquid, Magnesium antimonide, Structure, Diffusion, PROGRAM
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Yıldız Teknik Üniversitesi Adresli: Evet
Özet
The static structure and ionic transport in molten Mg3Sb2 was investigated by means of the hypernetted-chain theory of liquids (HNC) and the molecular dynamics simulation (MD) using a semi-empirical pairwise potential together with the liquid-state density that was estimated from the procedure of finding minimum energy. Magnesium sublattice melts into a more disordered liquid state with a higher mobility compared to antimony. Highly mobile magnesium ions indicate the cluster distribution over a range. Tendency of the pre-peak at low k region (k ≅ 1.7Å-1) in the pair structure factor SNN(k) may be the result of the one of the n-fold Voronoi coordination polyhedral clusters that dominates over the other clusters. The results also suggest that the pair structure factor of the less mobile ion influences the low- k peak in SNN(k) that might be a characteristic feature of the systems whose components have markedly different self-ionic diffusion.