Strain and defect engineering on phase transition of monolayer black phosphorene

2018 ◽  
Vol 20 (34) ◽  
pp. 21832-21843
Author(s):  
Yan Chen ◽  
Xiaoyang Shi ◽  
Mingjia Li ◽  
Yilun Liu ◽  
Hang Xiao ◽  
...  
Keyword(s):  
Phase Transition ◽  
Phase Boundary ◽  
Biaxial Strain ◽  
Defect Engineering ◽  
Black Phosphorene

Under biaxial strain, SW-2 defect can move inward the phase boundary of α-P and β-P remarkably and promote the phase transition from α-P to β-P, serving as an excellent ‘phase transition catalyzer’.

Sb5+ Modified Phase Transition in (Li, Na, K)(Nb1-xSbx)O3 Piezoelectric Ceramics

2016 ◽  
Vol 848 ◽  
pp. 339-343
Author(s):  
Xiao Kun Zhao ◽  
Bo Ping Zhang ◽  
Lei Zhao ◽  
Li Feng Zhu
Keyword(s):  
Phase Transition ◽  
Phase Boundary ◽  
Coupling Coefficient ◽  
Electromechanical Coupling ◽  
Piezoelectric Coefficient ◽  
Electromechanical Coupling Coefficient ◽  
Second Phase ◽  
Phase Transition Temperatures ◽  
Two Peaks ◽  
Planar Mode

The modified behavior of the phase transition temperatures (TO-T and/or TC) between orthorhombic (O), tetragonal (T) and cubic (C) that caused by doping Sb5+ in (Li0.052Na0.493K0.455)(Nb1-xSbx)O3 (LNKNSx) ceramics was reported in the present investigation. The results show that differing from the insensitive TO-T to the Sb5+ content, TC splits into two peaks TCI and TCII when doping Sb5+. The decreased TCI by raising x may be ascribed to the Sb-rich grains and the settled TCII round 480 °C resulting from the Sb-lack ones. The enhanced piezoelectric coefficient d33 value of 263 pC/N and planar mode electromechanical coupling coefficient kp value of 42.5% at x=0.052 can be attributed to the polymorphic phase boundary (PPB) behavior with an appropriate ratio between T and O phases without any second phase.

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

Phase Transition within a Phase Boundary

1972 ◽  
Vol 57 (11) ◽  
pp. 4633-4638 ◽  
Author(s):  
Ryoichi Kikuchi
Keyword(s):  
Phase Transition ◽  
Phase Boundary

Discrete Bubble Modeling of Unsteady Cavitating Flow

2006 ◽  
Author(s):  
Zhiliang Xu ◽  
Roman Samulyak ◽  
James Glimm ◽  
Xiaolin Li
Keyword(s):  
Phase Transition ◽  
Numerical Solution ◽  
Phase Boundary ◽  
Vapor Bubble ◽  
Compressible Flows ◽  
Liquid Mixture ◽  
Cavitating Flows ◽  
Pure Phase ◽  
Free Interfaces ◽  
Unsteady Cavitating Flow

A discrete vapor bubble model is developed to simulate the unsteady cavitating flows. The mixed vapor-liquid mixture is modeled as a system of pure phase domains (vapor and liquid) separated by free interfaces. On the phase boundary, a numerical solution for the phase transition is developed for compressible flows.

Phase transition and piezoelectric properties of alkali niobate ceramics through composition tuning

RSC Advances ◽  
2015 ◽  
Vol 5 (76) ◽  
pp. 61989-61997 ◽  
Author(s):  
Yuanyu Wang ◽  
Nuoxin Xu ◽  
Qilong Zhang ◽  
Hui Yang
Keyword(s):  
Phase Transition ◽  
Phase Boundary ◽  
Piezoelectric Properties ◽  
Lead Free ◽  
T Phase

(1 − x)(K0.40Na0.60)(Nb0.95Sb0.05)O3–x(Bi0.5K0.5)HfO3 lead-free piezoceramics was designed. R–O–T phase boundary has been successfully achieved, which can remarkably enhance piezoelectric properties.

scholarly journals Phase transitions and critical phenomena of ice under high pressure

2014 ◽  
Vol 70 (a1) ◽  
pp. C894-C894
Author(s):  
Masakazu Matsumoto ◽  
Kazuhiro Himoto ◽  
Kenji Mochizuki ◽  
Hideki Tanaka
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Phase Transitions ◽  
Phase Boundary ◽  
Liquid Water ◽  
Tricritical Point ◽  
Melting Curve ◽  
Md Simulations ◽  
Free Energy Calculations ◽  
Lattice Points

Water distributes ubiquitously among the solar system and outer space in a wide variety of solid forms, i.e. more than ten kinds of crystalline ice, two types of amorphous ice, and clathrate hydrates. These polymorphs often play crucial roles in the planetary geology. Diversity of the stable ices and hydrates also suggests the existence of the various kinds of stable and metastable phases yet to be discovered [1]. Computer simulations and the theoretical treatments are useful to explore them. In this talk, we introduce the phase transitions of ice VII, which is one of the highest-pressure ice phases. The melting curve of ice VII to high-pressure liquid water has not been settled by experiments. We have proposed the intervention of a plastic phase of ice (plastic ice) between ice VII and liquid water, based on molecular dynamics (MD) simulations and the free energy calculations [2], which enables to account for large gaps among the various experimental curves of ice VII. In plastic ice, the water molecules are fixed at the lattice points, while they rotate freely. Interestingly, our additional survey by large-scale MD simulations elucidates that the phase transition between ice VII and plastic ice is first-order at low pressure as it was already predicted, while it is found to be second-order at higher pressures, where a tricritical point joins these phase boundaries together [3]. The critical fluctuations may give a clue for determining the phase boundary experimentally. We also argue about the phase transition dynamics of liquid water to ice VII at their direct phase boundary where metastable plastic ice phase plays an important role.

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