Ara
Toplam kayıt 34, listelenen: 21-30
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 zirconia at high pressure
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2018)
We show, by means of ab initio calculations, that amorphous zirconia progressively transforms to a high-density amorphous phase with the application of pressure. The average coordination number of Zr and O atoms under ...
Two successive amorphous-to-amorphous phase transformations in TiO2
(WILEY111 RIVER ST, HOBOKEN 07030-5774, NJ, 2017)
Based on constant pressure ab initio simulations, we propose, for the first time, two successive amorphous-to-amorphous phase transformations for TiO2. The first one is a gradual phase transformation from a low-density ...
Densification of amorphous boron under pressure
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2017)
The densification mechanism of amorphous boron under pressure is investigated using a constant pressure ab initio technique and found to be associated with two consecutive amorphous-to-amorphous phase transformations. ...
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 ...
Amorphous zirconia: ab initio molecular dynamics simulations
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2017)
We investigate the short-range order of the liquid and amorphous zirconia using an ab initio molecular dynamics technique. Both forms of zirconia are projected to be structurally close to each other. The amorphous network ...
High-density amorphous phase of CdO
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2017)
An amorphous CdO model is densified up to a theoretical pressure of 200 GPa. A continues phase transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase is observed through the simulation. ...
MgCu metallic glass
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)
We generate an amorphous MgCu model using the rapid solidification of the melt through a first-principles molecular dynamics approach within a generalised gradient approximation and reveal, for the first time, its structural ...
Permanent densification of amorphous zinc oxide under pressure: A first principles study
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2018)
Ab initio simulations within a generalized gradient approximation are carried out to investigate the densification mechanism of amorphous zinc oxide (a-ZnO) under hydrostatic pressure. In contrast to the crystalline ZnO, ...
Local structure of As2O3 glass from first principles simulations
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2016)
We model As2O3 glass from the liquid state using ab initio molecular dynamics simulations and probe its atomic structure using various analyzing techniques. The model is almost free from coordination and chemical defects ...