Ara
Toplam kayıt 23, listelenen: 11-20
Amorphous BC5 from first principles calculations
(ELSEVIER, 2022)
A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics
simulation and its atomic structure and electrical and mechanical properties are discussed in details. The ...
Hexagonal nanosheets in amorphous BN: A first principles study
(ELSEVIER, 2015)
Amorphous boron nitrite is modeled by means of first principles molecular dynamics simulations and found to be almost chemically ordered in a stark contrast to the previous predictions. Its average coordination number is ...
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 ...
The simulations of amorphous boron materials
(Abdullah Gül Üniversitesi, Fen Bilimleri Enstitüsü, 2023)
Boron-based materials and their technological applications have great interests in many scientific and technological areas from materials science to medicine. This doctorate thesis was prepared for the purpose of investigating ...
Amorphous zircon at high pressure
(PERGAMON-ELSEVIER SCIENCE LTDTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, 2021)
The high-pressure behavior of a very low-density amorphous zircon model having Zr (Si) coordination of 5.6 (4.02) is explored by ab initio simulations. Two consecutive pressure-induced phase modifications are proposed for ...
Amorphous boron phosphide: An ab initio investigation
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021)
We generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases ...
A first principles study of amorphous and crystalline silicon tetraboride
(ELSEVIER SCIENCE SAPO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2021)
Using first principles simulations, we generate an amorphous silicon tetraboride (SiB4) network from the melt and compare it structurally, mechanically and electrically with the crystal. Surprisingly the amorphous form is ...