Ara
Toplam kayıt 6, listelenen: 1-6
Nanosegregated amorphous AlBN2 alloy
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)
We use ab initio molecular dynamics simulations to create an amorphous AlBN2 model and find that it consists of nanosegregated two-dimensional hexagonal BN-like and tetrahedral AlN-like domains. These domains are somewhat ...
Local structure of As2O3 glass from first principles simulations
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2016)
We model As2O3 glass from the liquid state using ab initio molecular dynamics simulations and probe its atomic structure using various analyzing techniques. The model is almost free from coordination and chemical defects ...
Polyamorphism in Aluminum Nitride: A First Principles Molecular Dynamics Study
(WILEY111 RIVER ST, HOBOKEN 07030-5774, NJ, 2016)
The high-pressure behavior of amorphous aluminum nitride is investigated for the first time by means of ab initio molecular dynamics simulations. It is found to undergo two successive first-order phase transformations with ...
n-type conductivity in Si-doped amorphous AlN: an ab initio investigation
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)
We report the electronic structure and topology of a heavily Si-doped amorphous aluminium nitride (Al37.5Si12.5N50) using ab initio simulations. The amorphous Al37.5Si12.5N50 system is found to be structurally similar to ...
Pressure-induced phase transformations in amorphous arsenic
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2016)
The atomic structure of amorphous arsenic and its response to high pressure are explored using a constant pressure ab initio molecular dynamics technique. Different analyzing techniques reveal that amorphous arsenic has a ...
Amorphous boron nitride at high pressure
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)
The pressure-induced phase transformation in hexagonal boron nitrite and amorphous boron nitrite is studied using ab initio molecular dynamics simulations. The hexagonal-to-wurtzite phase transformation is successfully ...