Ara
Toplam kayıt 46, listelenen: 11-20
Amorphous boron arsenide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2019)
The short-range order and electrical properties of amorphous boron arsenide (BAs) are evaluated by means of ab initio molecular dynamics simulations. The amorphous model is obtained from the fast solidification of the BAs ...
Phase transition of ZrN under pressure
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2019)
A first principles constant pressure approach is carried out to probe the high-pressure behaviour of the rocksalt (RS) structured zirconium nitride (ZrN). The existence of first order reconstructive phase transition from ...
Very low density amorphous phase of zircon
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2019)
Using a reliable ab initio molecular dynamics method, we investigate the rapid solidification of the zircon melt. Accompanied by amorphization, a drastic volume expansion of 27% is perceived. This value is fairly larger ...
Formation of a very high-density amorphous phase of carbon and its crystallization into a simple cubic structure at high pressure
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021)
We report a direct computational evidence of a two-step transformation sequence for tetrahedral amorphous carbon (ta-C) with increasing pressure. First, ta-C gradually transforms into a very high-density amorphous phase ...
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 ...
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 ...
Novel high-pressure phase of ZrO2: An ab initio prediction
(ACADEMIC PRESS INC ELSEVIER SCIENCE, 2015)
The high-pressure behavior of the orthorhombic cotunnite type ZrO2 is explored using an ab initio
constant pressure technique. For the first time, a novel hexagonal phase (Ni2In type) within P63/mmc
symmetry is predicted ...
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 ...