Ara
Toplam kayıt 34, 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 ...
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn](2-) clusters
(SPRINGERONE NEW YORK PLAZA, SUITE 4600 , NEW YORK, NY 10004, UNITED STATES, 2021)
In this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn](2-) clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn](2-) clusters are ...
Amorphous silicon hexaboride: a first-principles study
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)
We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated ...
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 ...
Hard boron rich boron nitride nanoglasses
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2018)
Boron-rich amorphous boron nitride (BxN1-x, 0.55x0.95) alloys are generated by means of abinitio molecular dynamics simulations and their local structure, mechanical properties and electronic structure are exposed. BN:B ...