Striatum and globus pallidus structural abnormalities in schizophrenia: A retrospective study of the different stages of the disease.

BACKGROUND: The basal ganglia are important structures for the release of dopamine in the limbic circuits of the midbrain, and the striatum and globus pallidus are the major nuclei of the basal ganglia, and the dysfunction of these regions has been the basis of many models that have attempted to explain the underlying mechanisms of schizophrenia symptoms. The purpose of this study was to investigate the changes in the volume of the striatum subregion and globus pallidus in three different stages of schizophrenia, and to analyze whether these volume changes were related to antipsychotic drugs and schizophrenia symptoms. METHODS: In this study, we investigated the volume of the striatum and globus pallidus in patients with schizophrenia at three different stages. The study included 57 patients with first-episode schizophrenia (FSZ), 51 patients with early-stage schizophrenia (ESZ), 86 patients with chronic schizophrenia (CSZ), and 191 healthy controls (HC), all of whom underwent structured magnetic resonance imaging (MRI) scans. Covariance analysis was performed using SPSS 26.0 was used for covariance analysis to determine whether there were significant differences in striatal subregion and globus pallidus volume between groups, and stratified analysis was used to further eliminate the effect of age on brain volume. Finally, the correlation analysis between the region of interest and the cumulative dose of antipsychotic drugs and psychotic symptoms was performed. RESULTS: The comparison between the different stages of the illness showed significant volume differences in the left caudate nucleus (lCAU) (F = 2.665, adjusted p = 0.048), left putamen (lPUT) (F = 12.749, adjusted p < 0.001), left pallidum (lPAL) (F = 41.111, adjusted p < 0.001), and right pallidum (rPAL) (F = 14.479, adjusted p < 0.001). Post-hoc analysis with corrections showed that the volume differences in the lCAU subregion disappeared. Further stratified analysis controlling for age showed that compared with the HC, the lPAL (t = 4.347, p < 0.001) was initially significantly enlarged in the FSZ group, the lPUT (t = 4.493, p < 0.001), rPUT (t = 2.190, p = 0.031), lPAL (t = 7.894, p < 0.001), and rPAL (t = 4.983, p < 0.001) volumes were all significantly increased in the ESZ group, and the lPUT (t = 3.314, p = 0.002), lPAL (t = 6.334, p < 0.001), and rPAL (t = 3.604, p < 0.001) subregion volumes were also significantly increased in the CSZ group. Correlation analysis showed that lPUT and bilateral globus pallidus were associated with cumulative dose of antipsychotics, but were not associated with clinical symptoms in each subregion. CONCLUSION: The findings suggest that different subregions of the striatum and globus pallidus show significant volume differences at different stages of schizophrenia compared to HC. These volume differences may be strong radiographic evidence for schizophrenia. In addition, the lPAL was the only significantly different brain region observed in the FSZ group, suggesting that it may be a sensitive indicator of early brain structural changes in schizophrenia. Finally, our findings support the hypothesis that antipsychotic drugs have an effect on the volume of brain structures.

Contamination Status of Novel Organophosphate Esters Derived from Organophosphite Antioxidants in Soil and the Effects on Soil Bacterial Communities.

The contamination status of novel organophosphate esters (NOPEs) and their precursors organophosphite antioxidants (OPAs) and hydroxylated/diester transformation products (OH-OPEs/di-OPEs) in soils across a large-scale area in China were investigated. The total concentrations of the three test NOPEs in soil were 82.4-716 ng g-1, which were considerably higher than those of traditional OPEs (4.50-430 ng g-1), OPAs (n.d.-30.8 ng g-1), OH-OPEs (n.d.-0.49 ng g-1), and di-OPEs (0.57-21.1 ng g-1). One NOPE compound, i.e., tris(2,4-di-tert-butylphenyl) phosphate (AO168 = O) contributed over 65% of the concentrations of the studied OPE-associated contaminants. A 30-day soil incubation experiment was performed to confirm the influence of AO168 = O on soil bacterial communities. Specific genera belonging to Proteobacteria, such as Lysobacter and Ensifer, were enriched in AO168 = O-contaminated soils. Moreover, the ecological function of methylotrophy was observed to be significantly enhanced (t-test, p < 0.01) in soil treated with AO168 = O, while nitrogen fixation was significantly inhibited (t-test, p < 0.01). These findings comprehensively revealed the contamination status of OPE-associated contaminants in the soil environment and provided the first evidence of the effects of NOPEs on soil microbial communities.

Effect of Glycine on the Wet Carbonation of Steel Slag Used as a Cementitious Material.

The wet carbonation process of steel slag (SS) is envisaged to be an effective way to sequestrate CO2 and improve the properties of SS as a supplementary cementitious material. However, the carbonation process still struggles with having a low carbonation efficiency. This paper studied the effect of glycine on the accelerated carbonation of SS. The phase composition change of carbonated SS was analyzed via XRD, FT-IR, and TG-DTG. The carbonation process of SS is facilitated by the assistance of glycine, with which the carbonation degree is increased. After 60 min of carbonation, SS with glycine obtained a CO2 sequestration rate of 9.42%. Meanwhile, the carbonation reaction could decrease the content of free calcium oxide in SS. This significantly improves the soundness of SS-cement cementitious material, and the compressive strength of cementitious materials that contain carbonated SS with glycine is improved. Additionally, the cycling performance of glycine in the successive wet carbonation process of SS was investigated. Multicycle experiments via solvent recovery demonstrated that although the promotion effect of glycine was reduced after each cycle, compared with the SS-water system, the carbonation process could still be facilitated, demonstrating that successive wet carbonation via solvent recovery has considerable potential. Herein, we provide a new idea to facilitate the wet carbonation process of SS and improve the properties of SS-cement cementitious material.

Improving model capability in simulating spatiotemporal variations and flow contributions of nitrate export in tile-drained catchments.

It is essential to identify the dominant flow paths, hot spots and hot periods of hydrological nitrate-nitrogen (NO3-N) losses for developing nitrogen loads reduction strategies in agricultural watersheds. Coupled biogeochemical transformations and hydrological connectivity regulate the spatiotemporal dynamics of water and NO3-N export along surface and subsurface flows. However, modeling performance is usually limited by the oversimplification of natural and human-managed processes and insufficient representation of spatiotemporally varied hydrological and biogeochemical cycles in agricultural watersheds. In this study, we improved a spatially distributed process-based hydro-ecological model (DLEM-catchment) and applied the model to four tile-drained catchments with mixed agricultural management and diverse landscape in Iowa, Midwestern US. The quantitative statistics show that the improved model well reproduced the daily and monthly water discharge, NO3-N concentration and loading measured from 2015 to 2019 in all four catchments. The model estimation shows that subsurface flow (tile flow + lateral flow) dominates the discharge (70-75%) and NO3-N loading (77-82%) over the years. However, the contributions of tile drainage and lateral flow vary remarkably among catchments due to different tile-drained area percentages and the presence of farmed potholes (former depressional wetlands that have been drained for agricultural production). Furthermore, we found that agricultural management (e.g. tillage and fertilizer management) and catchment characteristics (e.g. soil properties, farmed potholes, and tile drainage) play important roles in predicting the spatial distributions of NO3-N leaching and loading. The simulated results reveal that the model improvements in representing water retention capacity (snow processes, soil roughness, and farmed potholes) and tile drainage improved model performance in estimating discharge and NO3-N export at a daily time step, while improvement of agricultural management mainly impacts NO3-N export prediction. This study underlines the necessity of characterizing catchment properties, agricultural management practices, flow-specific NO3-N movement, and spatial heterogeneity of NO3-N fluxes for accurately simulating water quality dynamics and predicting the impacts of agricultural conservation nutrient reduction strategies.

Volumes of hippocampal subfields suggest a continuum between schizophrenia, major depressive disorder and bipolar disorder.

Objective: There is considerable debate as to whether the continuum of major psychiatric disorders exists and to what extent the boundaries extend. Converging evidence suggests that alterations in hippocampal volume are a common sign in psychiatric disorders; however, there is still no consensus on the nature and extent of hippocampal atrophy in schizophrenia (SZ), major depressive disorder (MDD) and bipolar disorder (BD). The aim of this study was to verify the continuum of SZ - BD - MDD at the level of hippocampal subfield volume and to compare the volume differences in hippocampal subfields in the continuum. Methods: A total of 412 participants (204 SZ, 98 MDD, and 110 BD) underwent 3 T MRI scans, structured clinical interviews, and clinical scales. We segmented the hippocampal subfields with FreeSurfer 7.1.1 and compared subfields volumes across the three diagnostic groups by controlling for age, gender, education, and intracranial volumes. Results: The results showed a gradual increase in hippocampal subfield volumes from SZ to MDD to BD. Significant volume differences in the total hippocampus and 13 of 26 hippocampal subfields, including CA1, CA3, CA4, GC-ML-DG, molecular layer and the whole hippocampus, bilaterally, and parasubiculum in the right hemisphere, were observed among diagnostic groups. Medication treatment had the most effect on subfields of MDD compared to SZ and BD. Subfield volumes were negatively correlated with illness duration of MDD. Positive correlations were found between subfield volumes and drug dose in SZ and MDD. There was no significant difference in laterality between diagnostic groups. Conclusion: The pattern of hippocampal volume reduction in SZ, MDD and BD suggests that there may be a continuum of the three disorders at the hippocampal level. The hippocampus represents a phenotype that is distinct from traditional diagnostic strategies. Combined with illness duration and drug intervention, it may better reflect shared pathophysiology and mechanisms across psychiatric disorders.

Construction of WO3 nanocubes@Loess for rapid photocatalytic degradation of organics in wastewater under sunlight.

In nowadays, environmental pollution has been greatly improved, but the development of low-cost and environmentally friendly materials are still challenge in the field of water treatment. Herein, a cheap and eco-friendly natural loess particle (LoP) was used for in situ growth of tungsten trioxide nanocubes (WO3NCs) on its surface via a simple one-pot hydrothermal method, which afforded a stable loess-based photocatalyst (WO3NCs@LoP). It was characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR) analysis, UV-Vis diffuse reflectance spectra (UV-Vis DRS), and X-ray photoelectron spectroscopy (XPS). The photocatalytic performances of WO3NCs@LoP were applied to photodegradation of organics under visible-light illumination. It was found that the removal rate of methylene blue (MB) got to 99% within 20 min, which was higher than that of materials, such as pure LoP and WO3NCs. Moreover, the photocatalytic activity of WO3NCs@LoP remained 85% after 9 cycling times, indicating its high stability and reusability. It was suggested that the synergy of the well narrowed band gap and effectual control of e--h+ recombination in WO3NCs@LoP improve its photodegradation efficiency. In summary, using natural minerals (LoP) as carrier, a novel eco-friendly photocatalyst could be explored for photodegradation of organic pollutions in wastewater treatment.

Anlotinib combined with the PD-L1 blockade exerts the potent anti-tumor immunity in renal cancer treatment.

Anlotinib have shown certain therapeutic effects of renal cell carcinoma (RCC), but drug resistance during treatment leads to the fact that the therapeutic effect is unsatisfactory. Herein, we investigated the tumor immune microenvironment about resistance mechanisms when application of Anlotinib and further improved its therapeutic effect. Our results showed that Anlotinib suppressed cell proliferation and promoted cell apoptosis in RCC cells. Meanwhile, the significantly up-regulated expression of PD-L1 was observed in Anlotinib-treated RCC cells by the concentration and time-dependent manner. Further study showed that Anlotinib-induced PD-L1 expression was regulated by autocrine IL-6 mediated JAK2/STAT3 signaling pathways. Interestingly, Anlotinib combined with PD-L1 blockade increased the infiltration of IFN-γ+CD8+ T cells and natural killer (NK) cells, also decreased the quantity of Treg cells and MDSCs in vivo. Likewise, the therapy above showed significantly synergistic therapeutic effect as demonstrated by reduced tumor volume and weight. These results indicated that the drug resistance might be attributed to the Anlotinib induced-PD-L1 mediated immunosuppression in renal cancer treatment. Anlotinib combined anti-PDL-1 treatment exerts the potential anti-tumor effect by promoting the induction and activation of immune killer cells. The therapeutic strategy of Anlotinib combined anti-PDL-1 could be a potential and promising approach for the therapy of renal cancer or other malignant tumors.

Single-Atom Pt Boosting Electrochemical Nonenzymatic Glucose Sensing on Ni(OH)2/N-Doped Graphene.

Conventional nanomaterials in electrochemical nonenzymatic sensing face huge challenge due to their complex size-, surface-, and composition-dependent catalytic properties and low active site density. In this work, we designed a single-atom Pt supported on Ni(OH)2 nanoplates/nitrogen-doped graphene (Pt1/Ni(OH)2/NG) as the first example for constructing a single-atom catalyst based electrochemical nonenzymatic glucose sensor. The resulting Pt1/Ni(OH)2/NG exhibited a low anode peak potential of 0.48 V and high sensitivity of 220.75 µA mM-1 cm-2 toward glucose, which are 45 mV lower and 12 times higher than those of Ni(OH)2, respectively. The catalyst also showed excellent selectivity for several important interferences, short response time of 4.6 s, and high stability over 4 weeks. Experimental and density functional theory (DFT) calculated results reveal that the improved performance of Pt1/Ni(OH)2/NG could be attributed to stronger binding strength of glucose on single-atom Pt active centers and their surrounding Ni atoms, combined with fast electron transfer ability by the adding of the highly conductive NG. This research sheds light on the applications of SACs in the field of electrochemical nonenzymatic sensing.

Century-long changes and drivers of soil nitrous oxide (N2 O) emissions across the contiguous United States.

The atmospheric concentration of nitrous oxide (N2 O) has increased by 23% since the pre-industrial era, which substantially destructed the stratospheric ozone layer and changed the global climate. However, it remains uncertain about the reasons behind the increase and the spatiotemporal patterns of soil N2 O emissions, a primary biogenic source. Here, we used an integrative land ecosystem model, Dynamic Land Ecosystem Model (DLEM), to quantify direct (i.e., emitted from local soil) and indirect (i.e., emissions related to local practices but occurring elsewhere) N2 O emissions in the contiguous United States during 1900-2019. Newly developed geospatial data of land-use history and crop-specific agricultural management practices were used to force DLEM at a spatial resolution of 5 arc-min by 5 arc-min. The model simulation indicates that the U.S. soil N2 O emissions totaled 0.97 ± 0.06 Tg N year-1 during the 2010s, with 94% and 6% from direct and indirect emissions, respectively. Hot spots of soil N2 O emission are found in the US Corn Belt and Rice Belt. We find a threefold increase in total soil N2 O emission in the United States since 1900, 74% of which is from agricultural soil emissions, increasing by 12 times from 0.04 Tg N year-1 in the 1900s to 0.51 Tg N year-1 in the 2010s. More than 90% of soil N2 O emission increase in agricultural soils is attributed to human land-use change and agricultural management practices, while increases in N deposition and climate warming are the dominant drivers for N2 O emission increase from natural soils. Across the cropped acres, corn production stands out with a large amount of fertilizer consumption and high-emission factors, responsible for nearly two-thirds of direct agricultural soil N2 O emission increase since 1900. Our study suggests a large N2 O mitigation potential in cropland and the importance of exploring crop-specific mitigation strategies and prioritizing management alternatives for targeted crop types.

Facile construction of BiOBr ultra-thin nano-roundels for dramatically enhancing photocatalytic activity.

BiOBr is a kind of promising photocatalyst because of excellent photoelectric separation efficiency and chemical stability. In order to improving practical application performance, a novel BiOBr ultra-thin nano-roundel (BiOBr-nR) was constructed in water-in-oil (WIO) emulsion microspheres, and prepared by hydrothermal reaction. Its specific surface area was increased by changing microtopography and downsizing. After being characterized by FT-IR, X-ray photoelectron spectroscopy (XPS), powder X-ray diffraction (XRD), scanning electron microscope (SEM), Brunauer-Emmett-Teller (BET), UV-Vis diffuse reflectance spectra (UV-Vis DRS) and photoluminescence (PL), it indicated the BiOBr-nR, being doped by C and N, is 4-5 times smaller and thinner than that of conventional BiOBr. It was also found that BiOBr-nR has narrower band gap energy (2.78 eV), excellent photocatalytic activity, significant reusability, and stability. The obtained BiOBr-nR photocatalysts were applied to remove organics. It presented excellent photocatalytic activity, the degradation rate of organics got to 99.2%. The mechanism of photodegradation was investigated, which indicated superoxide radicals and holes play a major role in the degradation of organics. Therefore, BiOBr-nR is a kind of environmentally friendly photocatalyst with stable photocatalytic activity, the removal rate still more than 97% after recycling for 10 times. In summary, we found a novel insight for designing and preparation of efficient and recyclable BiOBr photocatalytic materials, which exhibits high photoresponse for purifying the wastewater.

Free-Standing N-Doped Porous Carbon Fiber Membrane Derived From Zn-MOF-74: Synthesis and Application as Anode for Sodium-Ion Battery With an Excellent Performance.

It is important to develop new energy storage and conversion technology to mitigate the energy crisis for the sustainable development of human society. In this study, free-standing porous nitrogen-doped carbon fiber (PN-CF) membranes were obtained from the pyrolysis of Zn-MOF-74/polyacrylonitrile (PAN) composite fibers, which were fabricated in situ by an electrospinning technology. The resulting free-standing fibers can be cut into membrane disks and directly used as an anode electrode without the addition of any binder or additive. The PN-CFs showed great reversible capacities of 210 mAh g-1 at a current density of 0.05 A g-1 and excellent cyclic stability of 170.5 mAh g-1 at a current density of 0.2 A g-1 after 600 cycles in sodium ion batteries (SIBs). The improved electrochemical performance of PN-CFs can be attributed to the rich porous structure derived by the incorporation of Zn-MOF-74 and nitrogen doping to promote sodium ion transportation.

Efficacy and safety of anti-angiogenic drugs combined with erlotinib in the treatment of advanced non-small cell lung cancer: a meta-analysis of randomized clinical trials.

BACKGROUND: To determine the efficacy and safety of anti-angiogenic drugs combined with erlotinib in the treatment of advanced non-small cell lung cancer (NSCLC), we performed a meta-analysis of 10 randomized controlled trials (RCTs). METHODS: An electronic literature search of PubMed, Cochrane Library, Embase, and other databases was performed. Literature was retrieved on December 2, 2019. We collected and compared RCTs on antiangiogenic drugs combined with erlotinib (A + E) for NSCLC, and analyzed outcomes including overall survival (OS), objective response rate (ORR), progression-free survival (PFS), and incidence of severe adverse events (grade ≥3 AEs). RESULTS: Compared with the control group, combined treatment did not increase the ORR (RR 1.03, 95% CI: 0.95-1.11, P=0.52) or prolong OS (HR 1.03, 95% CI: 0.91-1.17, P=0.24); however, a significant improvement was seen in PFS (HR 0.63, 95% CI: 0.57-0.70, P<0.001). The subgroup analysis showed that patients with epidermal growth factor receptor (EGFR) mutations and patients with adenocarcinoma could benefit from combination therapy, as could those from Asian populations. Although combination therapy was found to carry an increased incidence of grade 3 or higher adverse events including diarrhea and proteinuria, these remained within controllable levels. CONCLUSIONS: Anti-angiogenic drugs used in combination with erlotinib can significantly prolong PFS in patients with advanced NSCLC.

Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory.

We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals (V, Nb, and Mo). It is shown that the calculated lattice parameters, bulk moduli, and elastic constants agree with those obtained from the VASP, WIEN2k, EMTO, and Elk codes. Second, we test the locally self-consistent multiple scattering (LSMS) mode, which achieves reduced scaling by neglecting the multiple scattering processes beyond a cut-off radius. In the case of Nb, the accuracy of 0.5 mRy/atom can be achieved with a cut-off radius of 20 Bohr, even when small deformations are imposed on the lattice. Despite that the calculation of valence states based on MST exhibits linear scaling, the whole computational procedure has an overall scaling of about O ( N 1 . 6 ) , due to the fact that the updating of Coulomb potential scales almost as O ( N 2 ) . Nevertheless, it can be still expected that MuST would provide a reliable and accessible way to large-scale first-principles simulations of metals and alloys.

Exploration of the Evaluation and Optimization of Community Epidemic Prevention in Wuhan Based on a DEA Model.

Background-Communities played a key role in preventing the spread of coronavirus, not only during the threshold period of the epidemic but also in the normal stage of prevention. Scientifically evaluating the community's work is necessary for prevention in the normal period of the epidemic and can provide a reference for the management of different countries. Methods-Based on data envelopment analysis (DEA), this article used community worker data to evaluate the matching of service supply and demand during the epidemic period and used co-word analysis to analyze the content and the residents' demands for community service from the threshold period to the normal period of the epidemic. Results-According to the results of the DEA model, early in the epidemic, 13 of the 15 districts' DEA values were invalid, indicating that there was a shortage in community workers in Wuhan. The results of public opinion analysis showed that from the threshold to the normal period of the epidemic, the emphasis on community service gradually transformed from epidemic prevention to an integrated service, which effectively met the composite service needs of community residents for both prevention and life. Conclusions-In the face of public health emergencies, the government should ensure an adequate number of service personnel, mobilize the service resources, refine the service content, and adjust the incentive policy, which can help to improve the quality of residents' lives and the coordination degree of the prevention and control as part of the epidemic control in the emergency period and the social and economic recovery after the epidemic.

Unprecedented non-hysteretic superelasticity of [001]-oriented NiCoFeGa single crystals.

Superelasticity associated with the martensitic transformation has found a broad range of engineering applications1,2. However, the intrinsic hysteresis3 and temperature sensitivity4 of the first-order phase transformation significantly hinder the usage of smart metallic components in many critical areas. Here, we report a large superelasticity up to 15.2% strain in [001]-oriented NiCoFeGa single crystals, exhibiting non-hysteretic mechanical responses, a small temperature dependence and high-energy-storage capability and cyclic stability over a wide temperature and composition range. In situ synchrotron X-ray diffraction measurements show that the superelasticity is correlated with a stress-induced continuous variation of lattice parameter accompanied by structural fluctuation. Neutron diffraction and electron microscopy observations reveal an unprecedented microstructure consisting of atomic-level entanglement of ordered and disordered crystal structures, which can be manipulated to tune the superelasticity. The discovery of the large elasticity related to the entangled structure paves the way for exploiting elastic strain engineering and development of related functional materials.

Colossal Elastocaloric Effect in Ferroelastic Ni-Mn-Ti Alloys.

Energy-efficient and environment-friendly elastocaloric refrigeration, which is a promising replacement of the conventional vapor-compression refrigeration, requires extraordinary elastocaloric properties. Hitherto the largest elastocaloric effect is obtained in small-size films and wires of the prototype NiTi system. Here, we report a colossal elastocaloric effect, well exceeding that of NiTi alloys, in a class of bulk polycrystalline NiMn-based materials designed with the criterion of simultaneously having large volume change across phase transition and good mechanical properties. The reversible adiabatic temperature change reaches a strikingly high value of 31.5 K and the isothermal entropy change is as large as 45 J kg^{-1} K^{-1}. The achievement of such a colossal elastocaloric effect in bulk polycrystalline materials should push a significant step forward towards large-scale elastocaloric refrigeration applications. Moreover, our design strategy may inspire the discovery of giant caloric effects in a broad range of ferroelastic materials.

Long-term terrestrial carbon dynamics in the Midwestern United States during 1850-2015: Roles of land use and cover change and agricultural management.

To meet the increasing food and biofuel demand, the Midwestern United States has become one of the most intensively human-disturbed hotspots, characterized by widespread cropland expansion and various management practices. However, the role of human activities in the carbon (C) cycling across managed landscape remains far from certain. In this study, based on state- and national census, field experiments, and model simulation, we comprehensively examined long-term carbon storage change in response to land use and cover change (LUCC) and agricultural management in the Midwest from 1850 to 2015. We also quantified estimation uncertainties related to key parameter values. Model estimation showed LUCC led to a reduction of 1.35 Pg (with a range of 1.3-1.4 Pg) in vegetation C pool of the Midwest, yet agricultural management barely affected vegetation C change. In comparison, LUCC reduced SOC by 4.5 Pg (3.1 to 6.2 Pg), while agricultural management practices increased SOC stock by 0.9 Pg. Moreover, we found 45% of the study area was characterized by continuously decreasing SOC caused by LUCC, and SOC in 13% and 31% of the area was fully and partially recovered, respectively, since 1850. Agricultural management was estimated to increase the area of full recovery and partial recovery by 8.5% and 1.1%. Our results imply that LUCC plays an essential role in regional C balance, and more importantly, sustainable land management can be beneficial for strengthening C sequestration of the agroecosystems in the Midwestern US, which may serve as an important contributor to C sinks in the US.

Effect of Mo on the phase stability and elastic mechanical properties of Ti-Mo random alloys from ab initio calculations.

Ti-Mo alloys are promising materials for shape memory alloys and biomedical materials. Whereas, the appearance of metastable ω phase can cause embrittlement and destroy the shape memory effect. In order to avoid the ω phase, the effect of Mo on the temperature dependent lattice parameters, phase stability and elastic mechanical properties of ß, α, and ω Ti1-x Mo x (x = 0-2.0) random alloys was systematically investigated by using the exact muffin-tin orbitals method in combination with the coherent potential approximation. The theoretical predictions for the lattice parameters are in good agreement with the available experiments. Results show that ß Ti0.96Mo0.04 can almost transform to ω phase without lattice deformation and volume change, which suggests that the athermal ω phase is easier to precipitate and grow near 4 at.% Mo content in the ß Ti1-x Mo x alloys. The critical content of Mo for the competed stabilization of ß phase at T = 300 K is ~11.2 at.%. Its valence electron concentration of 4.224 is viewed as a necessary criterion for the competed phase stability. The calculations of formation energy are used to explain successfully why the partitioning of Mo can be found in Ti0.91Mo0.09 alloy after annealing. Through the analysis of formation energy, both Mo addition and increasing temperature can stabilize the ß phase. The calculated Cauchy pressure, Pugh's ratio, Poisson ratio, and Young's modulus suggests that ω phase is intrinsically brittle and has large Young's modulus compared with ß and α phases.

Ab initio study of AlxMoNbTiV high-entropy alloys.

The Al(x)MoNbTiV (x = 0-1.5) high-entropy alloys (HEAs) adopt a single solid-solution phase, having the body centered cubic (bcc) crystal structure. Here we employ the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to investigate the equilibrium volume, elastic constants, and polycrystalline elastic moduli of Al(x)MoNbTiV HEAs. A comparison between the ab initio and experimental equilibrium volumes demonstrates the validity and accuracy of the present approach. Our results indicate that Al addition decreases the thermodynamic stability of the bcc structure with respect to face-centered cubic and hexagonal close packed lattices. For the elastically isotropic Al(0.4)MoNbTiV HEAs, the valence electron concentration (VEC) is about 4.82, which is slightly different from VEC ∼ 4.72 obtained for the isotropic Gum metals and refractory--HEAs.