Ara
Toplam kayıt 53, listelenen: 41-50
High-density amorphous phase of CdO
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2017)
An amorphous CdO model is densified up to a theoretical pressure of 200 GPa. A continues phase transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase is observed through the simulation. ...
MgCu metallic glass
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)
We generate an amorphous MgCu model using the rapid solidification of the melt through a first-principles molecular dynamics approach within a generalised gradient approximation and reveal, for the first time, its structural ...
Permanent densification of amorphous zinc oxide under pressure: A first principles study
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2018)
Ab initio simulations within a generalized gradient approximation are carried out to investigate the densification mechanism of amorphous zinc oxide (a-ZnO) under hydrostatic pressure. In contrast to the crystalline ZnO, ...
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 ...
Ab initio study of boron-rich amorphous boron carbides
(WILEY, 2023)
Amorphous boron carbide compositions having high B contents (BxC1−x,
0.50 ≤ x ≤ 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical ...
Amorphous boron carbonitride (BC4N) from ab initio simulations
(ELSEVIER, 2024)
This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, ...