Structural and Thermal Properties of Indium Phosphide Nanoparticles: Molecular Dynamics Simulations

Nayir, Nadire; Tasci, Emre; ERKOÇ, ŞAKİR

doi:10.1166/jctn.2015.4000

Structural and Thermal Properties of Indium Phosphide Nanoparticles: Molecular Dynamics Simulations

Atıf İçin Kopyala

Nayir N., Tasci E. S., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, cilt.12, sa.9, ss.2134-2139, 2015 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 12 Sayı: 9
Basım Tarihi: 2015
Doi Numarası: 10.1166/jctn.2015.4000
Dergi Adı: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.2134-2139
Hacettepe Üniversitesi Adresli: Hayır

Özet

Structural and thermal properties of Indium Phosphide spherical nanoparticles at various sizes have been investigated via classical molecular dynamics simulations using an atomistic potential energy function. The initial configurations of the nanoparticles were chosen as spheres generated from the zinc blende crystalline structure. To investigate the relation between the size and the heat capacity, the simulations were realized at temperatures in the range of 1-1300 K under both equilibrium and non-equilibrated criteria. Structural phase transition from zinc blende to rock salt phase has been observed.