Tuning the phase stability and surface HER activity of 1T′-MoS2 by covalent chemical functionalization

2020 ◽  
Vol 8 (44) ◽  
pp. 15852-15859
Author(s):  
Jiu Chen ◽  
Fuhua Li ◽  
Yurong Tang ◽  
Qing Tang

Chemical functionalization can significantly improve the stability of meta-stable 1T′-MoS2 and tune the surface HER activity.

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.


RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1620-1627 ◽  
Author(s):  
Ran Yu ◽  
Xiaoyu Chong ◽  
Yehua Jiang ◽  
Rong Zhou ◽  
Wen Yuan ◽  
...  

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.


1994 ◽  
Vol 9 (9) ◽  
pp. 2362-2369 ◽  
Author(s):  
S. Sambasivan ◽  
W.T. Petuskey

The phase chemistry and thermodynamics of the Ti-Si-N system are reviewed leading to a revision of the ternary phase diagram at 1273 K to include the extended compositional ranges of δ-TiNx and Ti5Si3(Ny) and the compounds Ti3Si, Ti5Si4, and α-Ti. This same information is presented in the form of phase stability diagrams which plot the stability criteria for each phase as a function of thermodynamic activity of one component and the relative composition of the other two components. Plots in terms of log asi vs Ti/(Ti + N), log aN2 vs Si/(Ti + Si), and log aTi vs N/(Si + N) were constructed. All diagrams are consistent with current knowledge of phase compatibility and, therefore, are topologically correct. Further refinement will be possible as more accurate information on thermodynamics and compositional limits of solid solutions becomes available.


1990 ◽  
Vol 194 ◽  
Author(s):  
D. T. Hoelzer ◽  
F. Ebrahimi

AbstractAn alloy with the nominal composition 42Nb-28Ti-30Al (at.%) was heat treated in the sigma + beta phase region. The evolution of σ phase from the metastable β phase and the stability of the two-phase microstructure at various aging temperatures were evaluated using TEM techniques. The results indicate that the β phase in equilibrium with the σ phase at high temperatures decomposes to the orthorhombic phase at temperatures below 1200°C.


2020 ◽  
Vol 18 (1) ◽  
pp. 1316-1322
Author(s):  
Dan Vladimir Nichita ◽  
Catinca Secuianu

AbstractA new reduction method for mixture phase stability testing is proposed, consisting in Newton iterations with a particular set of independent variables and residual functions. The dimension of the problem does not depend on the number of components but on the number of components with nonzero binary interaction parameters in the equation of state. Numerical experiments show an improved convergence behavior, mainly for the domain located outside the stability test limit locus in the pressure–temperature plane, recommending the proposed method for any applications in which the problematic domain is crossed a very large number of times during simulations.


1990 ◽  
Vol 5 (9) ◽  
pp. 1948-1957 ◽  
Author(s):  
J. S. Wang ◽  
J. F. Tsai ◽  
D. K. Shetty ◽  
A. V. Virkar

The effects of increasing amounts of MnO additions on the microstructures, phase stability, and mechanical properties of ZrO2–12 mol % CeO2 and ZrO2–12 mol% CeO2–10 wt.% Al2O3 were studied. MnO suppressed grain growth in ZrO2–12 mol% CeO2, while enhancing the mechanical properties significantly (strength = 557 MPa, fracture toughness = 9.3 MPa at 0.2 wt.% MnO). The enhanced mechanical properties were achieved despite an increased stability of the tetragonal phase, as evidenced by a lower burst transformation temperature (Mb) and a reduced volume fraction of the monoclinic phase on the fracture surface. In ZrO2–12 mol% CeO2–10 wt.% Al2O3, the addition of MnO suppressed the grain size of ZrO2, while promoting grain growth and changing the morphology of Al2O3. More significantly, the stability of the tetragonal ZrO2 phase decreased (high Mb temperature) with a concurrent increase in fracture toughness (13.2 MPa at 2 wt.% MnO) and transformation plasticity (1.2% in four-point bending). The widths of the transformation zones observed adjacent to the fracture surfaces showed a consistent inverse relation to the transformation yield stress, as would be expected from the mechanics of stress-induced phase transformation at crack tips. The improvements in mechanical properties obtained in the base Ce–TZP and the Ce–TZP–Al2O3 composite ceramics with the addition of MnO are critically examined in the context of transformation toughening and other possible mechanisms.


1984 ◽  
Vol 39 ◽  
Author(s):  
Yoshinao Mishima ◽  
Yoshihiro Oya ◽  
Tomoo Suzuki

ABSTRACTThe present paper deals with the occurence and magnitude of characteristic mechanical anomalies observed in many L12 intermetallic compounds and their relation to the phase stability of the crystal structure against other geometrically closed packed(GCP) phases. The dislocation configurations in the crystal structure and resultant plastic behavior are in close relation with anti-phase boundary(APB) and stacking fault(SF) energies in the compounds, while the relative magnitude of these energies on various crystallographic planes actually determines the phase stability of the L12 crystal structure. It is shown here, based on our series of investigations carried out over the past decade, that the general tendencies for particular deformation modes to occur can be systematically interpreted in terms of alloy chemistry of the compounds, including variables such as combination of component species, nonstoichiometry and ternary additions in the compounds, all of which affect the stability of the phase.


1988 ◽  
Vol 02 (03n04) ◽  
pp. 301-354
Author(s):  
S. M. MUJIBUR RAHMAN

We review the theoretical development concerning the phase stability of random brasses. The introductory discussion of the subject embraces the rules of metallurgy in general, but we emphasize the roles of electron-per-atom ratio in the major bulk of our discussion. Starting from the so-called rigid-band model the discussion goes up to the recent higher-order pseudopotential theory. The theoretical refinements within the pseudopotential framework are discussed briefly. The stability criteria of the random phases are analysed both in the static lattice and dynamic lattice approximations.


Author(s):  
B. V. Emelyanov

In this paper the principles of measuring the amplitude-phase stability are described. Fa ctors that negatively affect the amplitude-phase stability of a solid-state power amplifier are considered. The results of theoretical calculations and mathematical modeling of the dependence of this stability on various factors are presented, and on the basis of these results the main factors that negatively affect the amplitude-phase stability are identified. In the conclusion I present the results of practical measurements of the stability, and suggest methods to improve the amplitude-phase stability of high-power solid-state power amplifiers.


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