Konu "ab initio" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 5, listelenen: 1-5
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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 ... -
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 ...