Ara
Toplam kayıt 15, listelenen: 11-15
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 ...
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 ...
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 ...
Ab initio study of boron-rich amorphous boron carbides
(WILEY, 2023)
Amorphous boron carbide compositions having high B contents (BxC1−x,
0.50 ≤ x ≤ 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical ...