Konu "Amorphous" için listeleme
Toplam kayıt 26, listelenen: 1-20
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Ab initio simulation of amorphous BC3
(Elsevier B.V., 2020)We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of ... -
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 ... -
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 ... -
Amorphous boron carbide from ab initio simulations
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed ... -
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 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 ... -
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. ... -
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 ... -
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 silicon triboride: A first principles study
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)Using ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
High pressure modifications in amorphous boron suboxide: An ab initio study
(ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, 2020)Using constant pressure ab initio calculations, we probe the high-pressure modifications in amorphous boron suboxide (B6O) consisting of glassy boron trioxide (B2O3) and boron (B) domains up to a theoretical pressure of ... -
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 ...