Ara
Toplam kayıt 33, listelenen: 11-20
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 ...
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 ...
Amorphous silicon hexaboride: a first-principles study
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)
We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated ...
Hard boron rich boron nitride nanoglasses
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2018)
Boron-rich amorphous boron nitride (BxN1-x, 0.55x0.95) alloys are generated by means of abinitio molecular dynamics simulations and their local structure, mechanical properties and electronic structure are exposed. BN:B ...
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 ...