Significantly enhanced thermal stability of HMX by phase-transition lysozyme coating

A new robust bio-inspired route by using lysozyme aqueous solution for surface modification on 1,3,5,7-tetranitro-1,3,5,7-tetrazocane(HMX)was described in this paper.HMX crystals were coated by in situ phase transition of lysozyme(PTL)molecules.The HMX decorated by PTL was characterized by SEM,XRD,FTIR and XPS,demonstrating a dense core-shell coating layer.The coverage of lysozyme on HMX crystal was calculated by the ratio of sulfur content.The surface coverage increased from 60.5% to 93.5% when the content of PTL was changed from 0.5 wt% to 2.0 wt%,indicating efficient coating.The thermal stability of HMX was investigated by in situ XRD and DSC.The thermal phase transition temperature of HMX(β to δ phase)was delayed by 42℃ with 2.0 wt% PTL coating,which prevented HMX from thermal damage and sensitivity by the effect of PTL coating.After heating at 215℃,large cracks appeared in the naked HMX crystal,while the PTL coated HMX still maintained intact,with the impact energy of HMX dropped dramatically from 5 J to 2 J.However,the impact energy of HMX with 1.0 wt% and 2.0 wt% coating content(HMX@PTL-1.0 and HMX@PTL-2.0)was unchanged(5 J).Present results potentially enable large-scale fabrication of polymorphic energetic materials with outstanding thermal stability by novel lysozyme coating.

Heterogeneous information phase space reconstruction and stability prediction of filling body–surrounding rock combination

Traditional research believes that the filling body can effectively control stress concentration while ignoring the problems of unknown stability and the complex and changeable stress distribution of the filling body–surrounding rock combination under high-stress conditions.Current monitoring data processing methods cannot fully consider the complexity of monitoring objects,the diversity of monitoring methods,and the dynamics of monitoring data.To solve this problem,this paper proposes a phase space reconstruction and stability prediction method to process heterogeneous information of backfill–surrounding rock combinations.The three-dimensional monitoring system of a large-area filling body–surrounding rock combination in Longshou Mine was constructed by using drilling stress,multipoint displacement meter,and inclinometer.Varied information,such as the stress and displacement of the filling body–surrounding rock combination,was continuously obtained.Combined with the average mutual information method and the false nearest neighbor point method,the phase space of the heterogeneous information of the filling body–surrounding rock combination was then constructed.In this paper,the distance between the phase point and its nearest point was used as the index evaluation distance to evaluate the stability of the filling body–surrounding rock combination.The evaluated distances(ED)revealed a high sensitivity to the stability of the filling body–surrounding rock combination.The new method was then applied to calculate the time series of historically ED for 12 measuring points located at Longshou Mine.The moments of mutation in these time series were at least 3 months ahead of the roadway return dates.In the ED prediction experiments,the autoregressive integrated moving average model showed a higher prediction accuracy than the deep learning models(long short-term memory and Transformer).Furthermore,the root-mean-square error distribution of the prediction results peaked at 0.26,thus outperforming the no-prediction method in 70%of the cases.

Effect of crystal morphology of ultrahigh-nickel cathode materials on high temperature electrochemical stability of lithium ion batteries

Higher nickel content endows Ni-rich cathode materials LiNi_(x)Co_yMn_(1-x-y)O_(2)(x>0.6)with higher specific capacity and high energy density,which is regarded as the most promising cathode materials for Li-ion batteries.However,the deterioration of structural stability hinders its practical application,especially under harsh working conditions such as high-temperature cycling.Given these circumstances,it becomes particularly critical to clarify the impact of the crystal morphology on the structure and high-temperature performance as for the ultrahigh-nickel cathodes.Herein,we conducted a comprehensive comparison in terms of microstructure,high-temperature long-cycle phase evolution,and high-temperature electrochemical stability,revealing the differences and the working mechanisms among polycrystalline(PC),single-crystalline(SC)and Al doped SC ultrahigh-nickel materials.The results show that the PC sample suffers a severe irreversible phase transition along with the appearance of microcracks,resulting a serious decay of both average voltage and the energy density.While the Al doped SC sample exhibits superior cycling stability with intact layered structure.In-situ XRD and intraparticle structural evolution characterization reveal that Al doping can significantly alleviate the irreversible phase transition,thus inhibiting microcracks generation and enabling enhanced structure.Specifically,it exhibits excellent cycling performance in pouch-type full-cell with a high capacity retention of 91.8%after 500 cycles at 55℃.This work promotes the fundamental understanding on the correlation between the crystalline morphology and high-temperature electrochemical stability and provides a guide for optimization the Ni-rich cathode materials.

Synergistic effect of Zr and Mo on precipitation and high-temperature properties of Al-Si-Cu-Mg alloys

This study focuses on finding a solution to the sharp decline in mechanical properties of Al-Si-Cu-Mg alloys due to rapid coarsening of traditional intermediate phases at high temperature.A new type of modified al oy,to be used in automobile engines at high temperatures,was prepared by adding Zr and Mo into Al-Si-Cu-Mg alloy.The synergistic effects of Zr and Mo on the microstructure evolution and high-temperature mechanical properties were studied.Results show that the addition of Zr and Mo generates a series of intermetallic phases dispersed in the alloy.They can improve the strength of the alloy by hindering dislocation movement and crack propagation.In addition,some nano-strengthened phases show coherent interfaces with the matrix and improve grain refinement.The addition of Mo greatly improves the heat resistance of the alloy.The extremely low diffusivity of Mo enables it to improve the thermal stability of the intermetallic phases,inhibit precipitation during aging,reduce the size of the precipitates,and improve the heat resistance of the alloy.

Optimal parameter space for stabilizing the ferroelectric phase of Hf_(0.5)Zr_(0.5)O_(2) thin films under strain and electric fields

Hafnia-based ferroelectric materials, like Hf_(0.5)Zr_(0.5)O_(2)(HZO), have received tremendous attention owing to their potentials for building ultra-thin ferroelectric devices. The orthorhombic(O)-phase of HZO is ferroelectric but metastable in its bulk form under ambient conditions, which poses a considerable challenge to maintaining the operation performance of HZO-based ferroelectric devices. Here, we theoretically addressed this issue that provides parameter spaces for stabilizing the O-phase of HZO thin-films under various conditions. Three mechanisms were found to be capable of lowering the relative energy of the O-phase, namely, more significant surface-bulk portion of(111) surfaces, compressive c-axis strain,and positive electric fields. Considering these mechanisms, we plotted two ternary phase diagrams for HZO thin-films where the strain was applied along the in-plane uniaxial and biaxial, respectively. These diagrams indicate the O-phase could be stabilized by solely shrinking the film-thickness below 12.26 nm, ascribed to its lower surface energies. All these results shed considerable light on designing more robust and higher-performance ferroelectric devices.

Hybrid 2D/3D Graphitic Carbon Nitride-Based High-Temperature Position-Sensitive Detector

Ultraviolet position-sensitive detectors(PSDs)are expected to undergo harsh environments,such as high temperatures,for a wide variety of applications in military,civilian,and aerospace.However,no report on relevant PSDs operating at high temperatures can be found up to now.Herein,we design a new 2D/3D graphitic carbon nitride(g-C_(3)N_(4))/gallium nitride(GaN)hybrid heterojunction to construct the ultraviolet high-temperature-resistant PSD.The g-C_(3)N_(4)/GaN PSD exhibits a high position sensitivity of 355 mV mm^(-1),a rise/fall response time of 1.7/2.3 ms,and a nonlinearity of 0.5%at room temperature.The ultralow formation energy of-0.917 eV atom^(-1)has been obtained via the thermodynamic phase stability calculations,which endows g-C_(3)N_(4)with robust stability against heat.By merits of the strong built-in electric field of the 2D/3D hybrid heterojunction and robust thermo-stability of g-C_(3)N_(4),the g-C_(3)N_(4)/GaN PSD delivers an excellent position sensitivity and angle detection nonlinearity of 315 mV mm^(-1)and 1.4%,respectively,with high repeatability at a high temperature up to 700 K,outperforming most of the other counterparts and even commercial silicon-based devices.This work unveils the high-temperature PSD,and pioneers a new path to constructing g-C_(3)N_(4)-based harsh-environment-tolerant optoelectronic devices.

Enhanced stability of FA-based perovskite:Rare-earth metal compound EuBr_(2) doping

It is highly desirable to enhance the long-term stability of perovskite solar cells(PSCs)so that this class of photovoltaic cells can be effectively used for the commercialization purposes.In this contribution,attempts have been made to use the two-step sequential method to dope EuBr_(2)into FAMAPbI_(3)perovskite to promote the stability.It is shown that the device durability at 85℃in air with RH of 20%-40%is improved substantially,and simultaneously the champion device efficiency of 23.04%is achieved.The enhancement in stability is attributed to two points:(ⅰ)EuBr_(2)doping effectively inhibits the decomposition andα-δphase transition of perovskite under ambient environment,and(ⅱ)EuBr_(2)aggregates in the oxidized format of Eu(BrO_(3))_(3)at perovskite grain boundaries and surface,hampering humidity erosion and mitigates degradation through coordination with H_(2)O.

Phase Stability and Reactions of Subducting CaCO_(3)under Upper Mantle Conditions

CaCO_(3)is an important component of marine sediments and one of the major deep-carbon carriers at subduction zones.Some subducted CaCO_(3)can be dissolved in subduction fluids and recycled back to the surface via arc volcanoes degassing.At the same time,there still remain large amounts of CaCO_(3)and its reaction products,which could be further transported into Earth's deep interior.These internal processes link atmosphere,hydrosphere and biosphere with the deep solid Earth,modifying the environments of our planet.In this review,we summarize current understanding from high pressure-temperature experiments and field petrological observations on the physical and chemical properties of CaCO_(3).In particular,the phase stability and reactions of CaCO_(3)largely control the migration and reservation of oxidized carbon in subducting slabs.Finally,we present several critical but unsolved questions on CaCO_(3)subducting in the deep mantle.

Enhanced thermal stability and mechanical properties of high-temperature resistant Al-Cu alloy with Zr and Mn micro-alloying

The high temperature(HT)thermal stability and mechanical properties of Al-5%Cu(AC)and Al-5%Cu-0.2%Mn-0.2 Zr%(ACMZ)alloys from 573 to 673 K were systematically studied.The results displayed that micro-alloying additions of Zr and Mn elements have presented a significant role in stabilizing the main strengthening metastableθ′precipitates at a temperature as high as 573 K.Simultaneously,the HT tensile test demonstrated that ACMZ alloy retained their strength of(88.6±8.8)MPa,which was much higher than that of AC alloy((32.5±0.8)MPa)after the thermal exposure at 573 K for 200 h.Finally,the underlying mechanisms of strength and ductility enhancement mechanism of the ACMZ alloy at HT were discussed in detail.

A High-Temperature β-Phase NaMnO2 Stabilized by Cu Doping and Its Na Storage Properties

The high-temperature β-phase NaMnO2 is a promising material for Na-ion batteries（NIBs） due to its high capacity and abundant resources. However, the synthesis of phase-pure -NaMnO2 is burdensome and costineffective because it needs to be sintered under oxygen atmosphere at high temperature and followed by a quenching procedure. Here we first report that the pure β phase can be stabilized by Cu-doping and easily synthesized by replacing a proportion of Mn with Cu via a simplified process including sintering in air and cooling to room temperature naturally. Based on the first-principle calculations, the band gap decreases from 0.7 eV to 0.3 eV, which indicates that the electronic conductivity can be improved by Cu-doping. The designed -NaCu（0.1）Mn（0.9）O2 is applied as cathode in NIBs, exhibiting an energy density of 419 Wh/kg and better performance in terms of rate capability and cycling stability than those in the undoped case.

Analysis of the Mechanism and Effectiveness of Lignin in Improving the High-Temperature Thermal Stability of Asphalt

The use of lignin,which is a by-product of the pulp and paper industry,in the development of asphalt binders would contribute to waste reduction,providing environmental,economic,and social benefits.In this study,samples of lignin-modified asphalt binder samples with different content of lignin(3%,6%,9%,12%,and 15%)and unmodified asphalt(control)were tested using Fourier transform infrared spectroscopy(FTIR),dynamic shear rheometer(DSR),and thermogravimetry.The mechanism and effectiveness of lignin in improving the thermal stability of asphalt at high temperatures were analyzed.The FTIR analysis shows that no new characteristic absorption peak is seen in the infrared spectral of the lignin-modified asphalt binder samples,and some bands characteristic of lignin-related peaks gradually increased with the increase of lignin content.This suggests that the modification of lignin-modified asphalt binder samples was due to physical blending rather than chemical modification.The increase of lignin content in the lignin-modified asphalt samples increases the complex shear modulus G*of the samples and decreases the phase angles of the samples.Similarly,the anti-rutting performance(G*/sinδ)of the samples improves with the increase in lignin content,but this is not significant after any addition of lignin that exceeds 12%of asphalt mass.Thermal characterizations show that the thermal decomposition rate of lignin is lower,and its residual amount is higher compared to that of asphalt,which is a major reason for the improved stability of lignin-modified asphalt binders at high temperatures.The effect of lignin on the thermal stability of asphalt is dependent on both lignin content and temperature.It has a positive effect on the thermal stability of asphalt at high temperatures within the range of asphalt service temperature(25℃–200℃).Additionally,from the pyrolysis viewpoint,it was explained that excessive lignin addition is not beneficial to the thermal stability of asphalt at high temperatures,which is consistent with the DSR test result conducted high temperatures.

High-temperature thermal stability of C/C−ZrC−SiC composites via region labeling method

To investigate the thermal stability of ceramic-matrix composites,three kinds of C/C−ZrC−SiC composites with different Zr/Si molar ratios were synthesized by reactive melt infiltration.Employing region labeling method,the high-temperature thermal stability of the composites was systematically studied by changing the temperature and holding time of thermal treatment.Results show that the mass loss rate of low Si composites has a growth trend with increasing temperature,and a crystal transformation from β-SiC toα-SiC occurs in the composites.In the calibrated area,SiC phase experiences Ostwald ripening and volume change with location migration,while ZrC phase experiences a re-sintering process with diffusion.Moreover,it is found that increasing temperature has a more obvious effect on the thermal stability than extending holding time,which is mainly attributed to the faster diffusion rate of atoms.

Study of High-Temperature Stability of Pyrochlore Zirconates

Based on defect chemistry theory and molecular dynamics,the defect formation energy and its relationship with the mechanism of pyrochlore-fluorite phase change were investigated,so as to reveal the underlying mechanism of high-temperature stability of pyrochlore zirconates.Results showed that with the rise of the atom mass of A,the defect formation energies decreased that meant the crystal structure tended to become more disordered.Noticeably,the first nearest cation antisite dominated the pyrochlore disorder transformation process.In addition,it was found that the diffusion of oxygen atoms was far higher than that of cations,and was increased with the temperature,thus also promoting the pyrochlore-fluorite transformation process.

First-principles study of phase stability and electronic properties of RhZr

First-principles calculations were carried out to investigate the structural stabilities and electronic properties of RhZr.The plane wave based pseudopotential method was used,in which both the local density approximation（LDA） and the generalized gradient approximation（GGA） implanted in the CASTEP code were employed.The internal positions of atoms in the unit cell were optimized and the ground state properties such as lattice parameter,density of state,cohesive energies and enthalpies of formation of ortho-RhZr and cubic-RhZr were calculated.The calculation results indicate that ortho-RhZr can form more easily than cubic-RhZr and the ortho-RhZr is more stable than cubic-RhZr.The density of states（DOS） reveals that the strong bonding in the Rh-Zr and Rh-Rh or Zr-Zr interaction chains accounts for the structural stability of ortho-RhZr and the hybridization between Rh-4d states and Zr-4d states is strong.

Experimental study on thermal and mechanical properties of tailings-based cemented paste backfill with CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials

CaCl_(2)·6H_(2)O/expanded vermiculite shape stabilized phase change materials(CEV)was prepared by atmospheric impregnation method.Using gold mine tailings as aggregate of cemented paste backfill(CPB)material,the CPB with CEV added was prepared,and the specific heat capacity,thermal conductivity,and uniaxial compressive strength(UCS)of CPB with different cement-tailing ratios and CEV addition ratios were tested,the influence of the above variables on the thermal and mechanical properties of CPB was analyzed.The results show that the maximum encapsulation capacity of expanded vermiculite for CaCl_(2)·6H_(2)O is about 60%,and the melting and solidification enthalpies of CEV can reach 98.87 J/g and 97.56 J/g,respectively.For the CPB without CEV,the specific heat capacity,thermal conductivity,and UCS decrease with the decrease of cement-tailing ratio.For the CPB with CEV added,with the increase of CEV addition ratio,the specific heat capacity increases significantly,and the sensible heat storage capacity and latent heat storage capacity can be increased by at least 10.74%and 218.97%respectively after adding 12%CEV.However,the addition of CEV leads to the increase of pores,and the thermal conductivity and UCS both decrease with the increase of CEV addition.When cement-tailing ratio is 1:8 and 6%,9%,and 12%of CEV are added,the 28-days UCS of CPB is less than 1 MPa.Considering the heat storage capacity and cost price of backfill,the recommended proportion scheme of CPB material presents cement-tailing ratio of 1:6 and 12%CEV,and the most recommended heat storage/release temperature cycle range of CPB with added CEV is from 20 to 40℃.This work can provide theoretical basis for the utilization of heat storage backfill in green mines.

Effects of Ru on the microstructure and phase stability of a single crystal superalloy

Two experimental single crystal superalloys, the Ru-free alloy and the Ru-containing alloy with [001 ] orientation, were cast in a directionally solidified furnace, while other alloying element contents were kept unchanged. The effects of Ru on the microstructure and phase stability of the single crystal superalloy were investigated, y＇ directional coarsening and rafting were observed in the Ru-free alloy and Ru-containing alloy after long-term aging at 1070~C for 800 h. Needle-shaped o topologically close packed （TCP） phases precipitated and grew along the fixed direction in both the alloys. The precipitating rate and volume fraction of TCP phases decreased significantly by adding Ru. The compositions ofy and y＇ phases measured using an energy-dispersive X-ray spectroscope （EDS） in transmission electron microscopy （TEM） analysis showed that the addition of Ru lessened the partition ratio of TCP forming elements, Re, W and Mo, and decreased the satu- ration degrees of these elements in y phase, which can enable the Ru-containing alloy to be more resistant to the formation of TCP phases. It is indicated that the addition of Ru to the Ni-based single crystal superalloy with high content of the refractory alloying element can enhance phase stability.

Influence of MgO/MgCl_2 Molar Ratio on Phase Stability of Magnesium Oxychloride Cement

Formation, solution and phase change of hydration products in MgO-MgCl2-H2O system was studied with thermodynamics method, and resistance to water immersion and phase change of magnesium oxychloride cement with different MgO/MgCl2 molar ratio was experimented. The results show that pH value of immersion solution of cement paste has a remarkable influence on phase stability of hydration products. A higher pH value leads to a lower solubility and a better phase stability of hydration products. When the solution pH value is higher than 10.37, the precipitation of much Mg（OH）2 crystal induces a worse phase stability of hydration products. With the increasing MgO/MgCl2 molar ratio （lower than 6）, the more amount of MgO in the hydration products enhances the alkalinity of solution and the phase stability is improved. However, when the MgO/MgCl2 molar ratio is higher than 6 and the excessive MgO exsits in the hydration products, the cement paste may be damaged by the excessive crystallization stress of a great deal of Mg（OH）2 formation.

Effect of Ce on the thermal stability of the Ω phase in an Al-Cu-Mg-Ag alloy

This paper studies the effect of Ce on the thermal stability of the Ω phase in an Al-Cu-Mg-Ag alloy by TEM and tensile testing. It has been shown that Ce substantially increases the nucleation density of the Ω phase by acting as the heterogeneous nucleation center. Most impor-tantly,Ce improves the thermal stability of the Ω phase by decreasing the diffusion velocity of Cu atoms and increasing the energy barrier of the thickening ledge nucleation,thus improving the strength of the Al-Cu-Mg-Ag alloy at both ...

First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN

An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.

Phase stability,elastic properties and electronic structures of Mg-Y intermetallics from first-principles calculations

The phase stability,elastic properties and electronic structures of three typical Mg-Y intermetallics including Mg_(24)Y_(5),Mg_(2)Y and MgY are systematically investigated using first-principles calculations based on density functional theory.The optimized structural parameters including lattice constants and atomic coordinates are in good agreement with experimental values.The calculated cohesive energies and formation enthalpies show that either phase stability or alloying ability of the three intermetallics is gradually enhanced with increasing Y content.The single-crystal elastic constants C_(ij) of Mg-Y intermetallics are also calculated,and the bulk modulus B,shear modulus G,Young's modulus E,Poisson ratio v and anisotropy factor A of polycrystalline materials are derived.It is suggested that the resistances to volume and shear deformation as well as the stiffness of the three intermetallics are raised with increasing Y content.Besides,these intermetallics all exhibit ductile characteristics,and they are isotropic in compression but anisotropic to a certain degree in shear and stiffness.Comparatively,Mg_(24)Y_(5) presents a relatively higher ductility,while MgY has a relatively stronger anisotropy in shear and stiffness.Further analysis of electronic structures indicates that the phase stability of Mg-Y intermetallics is closely related with their bonding electrons numbers below Fermi level.Namely,the more bonding electrons number below Fermi level corresponds to the higher structural stability of Mg-Y intermetallics.