Ara
Toplam kayıt 13, listelenen: 1-10
Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties
(2018)
Results of ab-initio density-functional theory calculations within the generalized gradient approximation (GGA-PBE) of structural and mechanical properties of cubic zirconia and yttria-stabilized zirconia (YSZ) with yttria ...
Two-dimensional $Ti_2C$ monolayer (MXene): surface functionalization, induced metal, semiconductor transition
(2019)
Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lotof attention because of their tunable electronic and magnetic properties depending on surface functionalization. In ...
Piezoelectricity in the {ax a'(1-x)}bo3 and a{bx b'(1-x)}o3 ceramic alloys
(Trans Tech Publications Ltd, 2018)
ABO3 perovskite ceramics due to their chemical nature and size difference of the cations A (where A is a divalent metal) and B (where B is a tetravalent metal) have non-centro-symmetric polymorphs and display significant ...
NPT simulation and hypernetted-chain calculations of SrCl 2
(2013)
Transition to fast-ion conducting phase and liquid phase of SrCl2 was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ...
Modified Li Chains As Atomic Switches
(2013-09-06)
We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green’s function level, to systematically study impurity effects ...
Modeling Superionic Behavior of Plutonium Dioxide
(Walter De Gruyter Gmbh, 2016)
The Bredig transition to the superionic phase indicated with the.-peak in C-p was highly expected for plutonium dioxide (PuO2) as other actinide dioxides. However, least-square fit and local smoothing techniques applied ...
New predicted two-dimensional MXenes and their structural, electronic and lattice dynamical properties
(Pergamon-Elsevier Science Ltd, 2019)
MXenes, transition metal carbides and nitrides, are a bourgeoning class of two-dimensional (2D) materials due to their tunable electronic and magnetic structures, rich surface chemistry and thermal stability. Here, we ...
Thermophysical Properties of α-Pu2O3: A New Potential Model
(2013)
?-Pu2O3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu2O3 and PuO2 which are in the form of layers one on another [1]. Here we have ...
Two-dimensional black arsenic for Li-ion battery applications: a DFT study
(Springer, 2019)
Two-dimensional materials have the greatest surface to volume ratio and are sought for a number of applications including electrodes in electrochemical storage. Understanding the mobility and chemical exchange characteristics ...
STABILITY AND MECHANICAL PROPERTIES OF {A(x)A '((1-x))}{ByB '((1-y))}O-3 CERAMICS
(Wiley-Blackwell, 2015)
ABO(3) ceramics and their alloys form the basis of piezoelectricity based energy harvesting, actuators and electromechanical sensing for material health monitoring. Enhancing their electromechanical response is crucial for ...