Search
Now showing items 11-20 of 20
Possible boron-rich amorphous silicon borides from ab initio simulations
(SPRINGER, 2023)
ContextBy means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1-n, 0.5 <= n <= 0.95) are generated and their microstructure, electrical properties and mechanical characters ...
Boron-rich amorphous boron oxides from ab initio simulations
(ELSEVIER, 2023)
Amorphous boron oxide (BxO1-x, 0.5 ≤ x ≤ 95) configurations are simulated by means of an ab initio molecular
dynamics technique and their microstructure and mechanical properties are revealed in details. With increasing
B ...
Liquid boron and amorphous boron: An ab initio molecular dynamics study
(ELSEVIER, 2015)
The atomic structure of liquid and amorphous boron is investigated using an ab initio molecular dynamics technique. Liquid and amorphous states are found to have notably different microstructures and an average coordination ...
Atomic structure of amorphous CdO from first principles simulations
(ELSEVIER, 2015)
Amorphous CdO (a-CdO) is obtained by cooling the liquid at a sufficiently fast cooling rate using first-principles
simulations. The topology of the amorphous model is examined using a variety of analyzing techniques. The ...
Amorphous magnesium silicide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2018)
A first principles molecular dynamics technique is employed to generate an amorphous magnesium silicide (Mg2Si) model from its liquid state and its structural, electrical and mechanical features are disclosed for the first ...
Ferromagnetism in amorphous MgO
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2017)
We report, for the first time, the atomic structure of amorphous MgO based on ab initio molecular dynamics simulations. We find that its main building blocks are four-fold and five-fold coordinated configurations, similar ...
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, ...
Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations
(SPRINGER LINK, 2024)
The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being ...
Amorphous carbon nitride (C3N4)
(ELSEVIER, 2024)
This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on ...
Amorphous GaN: Polyamorphism and crystallization at high pressure
(ELSEVIER, 2024)
Employing constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. ...