Ara
Toplam kayıt 51, 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 ...
Hydrogenated amorphous boron nitride: A first principles study
(Elsevier, 2018)
The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (?-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ?-BN and ...
An in-depth investigation of Mg-Zn-Ca metallic glasses: A first principles study
(Elsevier, 2018)
The atomic structures, glass forming evolutions, mechanical properties and high pressure behavior of Mg75Zn20Ca5 and Mg60Zn35Ca5 bulk metallic glasses, which are promising candidates for biomedical implants, have been ...
Solute aggregation in Ca72Zn28metallic glass
(Elsevier, 2018)
Solidification of the Ca72Zn28 melt is achieved by using both the thermal quenching and rapid pressurizing techniques in ab initio molecular dynamics simulations within a generalized gradient approximation. A chemical ...
Pressure-Induced Amorphization of MOF-5: A First Principles Study
(Wiley Online Library, 2018)
Amorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic ...
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 ...