Ara
Toplam kayıt 50, listelenen: 21-30
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 ...
Liquid boron and amorphous boron: An ab initio molecular dynamics study
(ELSEVIER, 2015)
The atomic structure of liquid and amorphous boron is investigated using an ab initio molecular dynamics technique. Liquid and amorphous states are found to have notably different microstructures and an average coordination ...
High-pressure phase transitions of TiN: an ab initio constant pressure study
(TAYLOR & FRANCIS LTD, 2015)
An ab initio constant pressure molecular dynamics technique is carried out to explore the behaviour of rock salt-structured titanium nitride (TiN) under pressure. Two successive phase transformations are successfully ...
New high-pressure phase of MgH2: An ab initio constant-pressure study
(IOP Publishing Ltd, 2014)
The stability of magnesium hydride (MgH2) at high pressure is studied using a constant-pressure ab initio technique. Two phase transformations are successfully observed through the simulations. The rutile structure undergoes ...
Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study
(WILEY, 2015)
Amorphous AlN (a-AlN) is modeled by melt-and-quench technique using ab initio molecular dynamic simulations. For the first time, three-dimensional hexagonal-like nanoclusters embedded in amorphous matrix 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 ...
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 ...