Browsing by Subject "ab initio"
Now showing items 1-7 of 7
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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 silicon hexaboride at high pressure
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2020)We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation ... -
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 ... -
The boron-rich amorphous materials
(Abdullah Gül Üniversitesi, Fen Bilimleri Enstitüsü, 2023)In the scope of this thesis, boron-rich amorphous materials having different boron concentrations (B1-xNx, B1-xOx and B1-xSix) were created as a result of rapid cooling of their liquid state with the help of an ab initio ... -
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 ... -
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 ... -
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 ...
