29 شهریور 1400

حسین اسلامی

مرتبه علمی:
نشانی: دانشکده علوم و فناوری نانو و زیستی - گروه شیمی
تحصیلات: شیمی
تلفن:
دانشکده: دانشکده علوم و فناوری نانو و زیستی

مشخصات پژوهش

عنوان Local bond order parameters for accurate determination of crystal structures in two and three dimensions
نوع پژوهش مقالات در نشریات
کلیدواژه‌ها
ثبت نشده‌است!
مجله PHYSICAL CHEMISTRY CHEMICAL PHYSICS
شناسه DOI
پژوهشگران حسین اسلامی (نفر اول) ، پروین صداقت (نفر دوم) ، Florian Muller-Plathe (نفر سوم)

چکیده

Local order parameters for the characterization of liquid and different two- and three-dimensional crystalline structures are presented. The order parameters are expressed in terms of the angular correlations between a vector (defined in terms of the spherical harmonics, identifying the local environment around a central particle) and its neighboring vectors. For the three-dimensional systems, we have undertaken simulation of the Lennard-Jones (12-6) particles and metallic systems at the melting temperature. The proposed order parameters are shown to accurately discriminate between liquid, fcc, hcp, and bcc phases. The simulated two-dimensional systems consist of liquid, Kagome, square, honeycomb, and hexagonal phases formed from a solution of triblock Janus colloidal particles, sedimented on the top of a supporting surface. The presented order parameters resolve all phases. A comparison was made between the predictive ability of the present order parameters and the popular three-dimensional [Lechner and Dellago, J. Chem. Phys., 2008, 129, 114707] and two-dimensional [Mermin, Phys. Rev., 1968, 176, 250] order parameters in the literature in the identification of crystal structures. In both cases, advancements in the present scheme, over the existing methods in the literature, are seen.