Microscopic Mechanism Research Articles

Study on the working performance and microscopic mechanism of high-performance grouting material (HPGM) reinforced dense fine sand layer

To address the challenges of small diffusion radius, low early strength and long setting time of traditional cement grout in dense fine sand layer, based on the synergistic mechanism, a novel high-performance grouting material (HPGM) was developed using ground granulated blast-furnace slag (GGBS), ultra-fine fly ash (UFFA), and ultra-fine Portland cement (UFPC) as raw materials. Firstly, Laboratory experiments were conducted to investigate the working performance of HPGM under varying proportions. Secondly, based on the self-designed advanced small pipe grouting full-scale test device, the diffusion performance and reinforcement characteristics of HPGM under varying proportions were analyzed. Finally, the XRD and SEM testing methods were employed to elucidated the hydration mechanism of the HPGM. The test results indicate that as the mass ratio of GGBS to UFFA decreases, there is a gradual increase in hardening rate, fluidity and setting time of HPGM. Additionally, the unconfined compressive strength (UCS) initially increase before decreasing. Furthermore, with the decreased mass ratio of GGBS to UFFA, the HPGM diffused in dense fine sand layer through compaction-splitting, permeation-splitting, and splitting grouting processes. The hydration products of the HPGM primarily consist of C(-A)-S-H, AFt, and Ca(OH)2, when the mass ratio of GGBS to UFFA falls within the range of 4:2–3:3, the UFFA facilitates the AFt hydration products in significant quantities. Its cementation and filling effect lead to the formation of a dense microstructure in the soil, resulting in a substantial reduction in permeability coefficient and a marked increase in UCS. The research findings can offer high-performance grouting material for underground engineering construction while also presenting innovative ideas for resource utilization from solid wastes like GGBS and UFFA.

Knowledge mapping of induced membrane technique: a scientometric study from 2004 to 2023

BackgroundThe induced membrane technique (IMT) is a two-step procedure used for reconstructing segmental bone defects in the limbs. The osteogenic mechanism after bone grafting using IMT remains unclear, and efforts to modify the original techniques are limited to the investigative phase. Therefore, reviewing existing knowledge and identifying hotspots and new trends in IMT is critical.MethodsWe retrieved reviews and articles associated with IMT published between 2004 and 2023 from the Web of Science Core Collection (WoSCC). The keywords included induced membrane technique, guided bone regeneration, bone defect reconstruction, bone graft, stem cells, Masquelet technique, management of bone defects, and scaffold. HistCite, VOSviewer, CiteSpace, and R-bibliometrics were used for scientometric analysis.ResultsA total of 1019 publications from 374 academic journals with 33,995 co-cited references by 2,331 institutions from 65 countries or regions were included. China (n = 235) and the United States (n = 215) were the most productive countries, with Shanghai Jiao Tong University producing the most number of publications (n = 18). Journal Injury [co-citations = 1774; impact factor (IF) 2022 = 2.5] published the most manuscripts, while Masquelet AC and Giannoudis PV published literature with a significant influence on IMT, showing more co-citations (n = 727; n = 355). Two preface hotspots of IMT focused on investigating the microscopic mechanism (such as the membrane supporting graft-to-bone union and the role of inflammatory cells) and developing new techniques to improve IMT (such as bone tissue engineering and new drugs).ConclusionThis study comprehensively reviewed the literature about IMT published in the last 20 years using qualitative and quantitative methods, providing valuable information for researchers investigating IMT.

Microscopic mechanism of oxygen consumption inhibitor delaying the oxidation of coal

In order to inhibit the coal-oxygen complex that triggers spontaneous coal combustion, a retardant consisting of sodium alginate solution, sodium bicarbonate, inorganic salt MgCl2 and deoxidiser that can achieve multiple effects of hysteresis and oxygen depletion was developed. Taking the sulfur-containing side-chain reactive group of coal molecule -CH2-SH as the object of study, the Gaussian 16W procedure and density-functional-transfer theory (DFT) were applied to investigate the electrostatic potential and reaction tendency, oxygen adsorption capacity, front-line orbitals, natural bonding capacity, and oxygen adsorption capacity of the reactive group before and after the formation of the complexes with Na+ and Mg2+, using the solvation effect at the level of B3LYP/6-31G(d, p), respectively. The changes of electrostatic potential and reaction tendency, oxygen adsorption, front orbitals, natural bonding orbitals and charge transfer before and after the formation of complexes between -CH2-SH reactive groups and Na+, Mg2+, respectively. Comparative analysis of the interaction with oxygen before and after the formation of coordination blocking structure of coal and inorganic salts in gaseous environment, aqueous environment and retarded oxygen-depleting sodium alginate blocking solution environment, respectively. The calculated results show that the side chain of the aromatic ring of the raw coal is the active site for easy adsorption of oxygen, and the stability of the coordination blocking structure is significantly enhanced under the environment of hysteretic oxygen-depleting sodium alginate gel blocking agent, and the adsorption of oxygen before and after the coal molecule combines with Na+ and Mg2+ is the weakest under the environment of hysteretic oxygen-depleting sodium alginate gel blocking agent; The absolute value of the HOMO orbital energy increases the most, and the energy level difference (ELUMO - EHOMO) of the complexes increases the most; the natural bonding orbital analysis reveals that the lone pair of electrons of S atoms in -CH2-SH under the environment of hysteresis oxygen depletion sodium alginate gel blocker has a strong coordination effect with Na+ and Mg2+. In the hysteresis oxygen depletion sodium alginate gel resist environment, the stability of the coordination blocking structure is strengthened due to the moderateness of the dielectric constant, and its oxygen depletion also reduces the number of O2 molecules, which further reduces the adsorption and collision chances between the two, and a more desirable blocking effect can be obtained. The results reveal the micro-mechanism of the hysteresis oxygen depletion inhibitor in preventing spontaneous combustion of coal, which can provide a reference for further improving the inhibition effect of the inhibitor.

Dynamic 3D hydrogen-bond network in siloxene-water system enables efficient moisture-enabled electricity generation

Utilizing ubiquitous moisture as an energy source for moisture-enabled electric generator (MEG) has emerged as a significant technological frontier. The migration process of protons at the water/solid interface is crucial for understanding the mechanism of moisture-to-electricity conversion and efficient energy harvesting. However, the lack of clarity on this scientific question has hindered the substantive development of MEG. Here, a novel dynamic three-dimensional (3D) hydrogen-bond network between the interface of siloxene layers was designed through water molecule intercalation. The spatial bridging effect of this dynamic 3D hydrogen-bond network, formed on the siloxene layers, enhances the load transfer capability of the siloxene-water system, thereby randomizing the direction of proton hopping. Experimental and theoretical calculations demonstrate that the dynamic 3D hydrogen-bond network constructed within and between the siloxene layers facilitates rapid proton conduction. Kinetic simulations further confirm that the strength of the hydrogen-bond network accelerates proton transport rate. The current density of siloxene under high humidity increases significantly, reaching 22.37 µA cm−2, which is 122 times that under low humidity, as well as the open-circuit voltage reaches 0.73 V. This work contributes to understanding the microscopic mechanisms behind efficient moisture-enabled electricity and provides a fresh perspective for enhancing MEG performance.

Evaluation of Strength Anisotropy in Foliated Metamorphic Rocks: A Review Focused on Microscopic Mechanisms

Evaluation of Strength Anisotropy in Foliated Metamorphic Rocks: A Review Focused on Microscopic Mechanisms

Microscopic mechanism analysis of temperature influence on rock salt and thermal damage evolution of surrounding wall in underground salt cavern

Microscopic mechanism analysis of temperature influence on rock salt and thermal damage evolution of surrounding wall in underground salt cavern

Nickel-cobalt hydrogen phosphate membrane with outstanding anti-crude oil-fouling capability and its microscopic anti-fouling mechanism

Oil/water separation membranes with superior anti-fouling properties against highly viscous oils are crucial for the efficient treatment of oily wastewater. Herein, the effects of functional groups in an inorganic superhydrophilic membrane on the anti-fouling properties of the membrane are investigated. Using a facile one-step electrochemical deposition method, Ni1-xCoxHPO4·3H2O membranes were formed on a Cu(OH)2 microneedle-coated copper mesh (CCNC–P) with superhydrophilic and underwater superoleophobic properties. All CCNC–P membranes with different Co2+ contents showed outstanding anti-fouling capability for oily wastewater such as those containing crude oil. The CCNC–P(x = 0.5) membrane exhibited high separation efficiency reaching 99.7 % across five oil–water mixtures and oil-in-water emulsions, concurrently presenting an ultrahigh flux of 61695 L m−2 h−1 for crude oil–water mixture. Moreover, the membrane consistently maintained its separation performance during the long-term crude oil–water separation process. The flux decline ratio was below 1 %, and the flux recovery ratio approached 99.4 %. The CCNC–P membranes possessed superior chemical, thermal, and mechanical stability, suggesting significant potential for the industrial treatment of oily wastewater. Density functional theory calculation revealed that the HPO42− group in CCNC–P can strongly adsorb water molecules. The resultant stabilized hydration layer impeded the contact between the membrane surface and oil droplets, while the metal ions scarcely influenced the adsorption of water molecules on CCNC–P. These findings provide new insights into the development of novel oil–water separation membranes with higher anti-fouling capabilities against high-viscosity oils.

Multiscale revelation of asphalt morphology and adhesion performance evolution during stress relaxation process

The objective of this study is to investigate the evolution of asphalt morphology and adhesion properties during stress relaxation using atomic force microscopy (AFM) and molecular dynamics (MD) simulations. Changes in surface roughness, Derjaguin-Muller-Toporov (DMT) modulus, adhesion force, and force-distance curves were analyzed. Morphological and adhesion property evolution was assessed using correlation length and Lyapunov exponent. MD simulations provided insights into the internal stress-time relationship and free volume fraction of asphalt during relaxation. Results indicate that under constant tensile strain, the “bee structure” on the asphalt surface elongates, dark pits transform into light protrusions, microcracks heal, and surface roughness stabilizes after 10 h. Under compressive strain, similar changes occur but are more pronounced during tensile relaxation. The combined use of AFM and MD simulations offers a comprehensive understanding of the microscopic evolution mechanisms of asphalt under stress relaxation, providing valuable insights for optimizing asphalt pavement design and maintenance.

Insight into the micro-mechanism of hydrate-based methane storage from active ice

Gas hydrate formation in active ice holds significant potential for solidified natural gas storage, while the deep understanding of its micro-mechanism is required for the futural application of such a technology. In this study, the kinetics and micro-properties of methane hydrate formation enhanced by active ice (porous ice containing an unfrozen solution layer of sodium dodecyl sulfate) were investigated via experiments and molecular dynamics (MD) simulations. Raman spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray diffraction (XRD) differential scanning calorimetry (DSC) characterization, and in-situ visual observation confirmed the formation of sI methane hydrate in the active ice system and the occurrence of single-crystal hydrate, and also indicated the occurrence of active water near the surface of porous active ice during the active ice formation. A sensitivity analysis of the hydrate kinetics experiments suggested that temperature is the primary driver of rapid methane hydrate formation in the active ice system. The shortest induction time and t90 for hydrate formation were recorded at 5 s and 5.5 min, respectively. Furthermore, MD simulations indicated that the direct hydrate nucleation and growth in the active water, heat transfer from gas hydrate to ice, and the diffusion of active water (1.24 × 10-9 m2/s) and methane (7.10 × 10-8 m2/s) into the porous ice structure are the primary mechanism that enhances hydrate formation kinetics and methane storage capacity. This work provides an essential microscopic mechanism of the “active ice → active water → gas hydrate” circulation that contributes to the deep understanding and futural application of the efficient hydrate-based solidified methane storage in active ice system.

Preparation, Mechanical and Thermal Insulation Properties of Graphene Oxide/Polydopamine/Polyurethane Foam‐Based Tunnel Insulation Liner Material

This article designs a novel tunnel insulation liner material based on polyurethane foam (PUF), aiming to improve the liner material's mechanical properties, hydrophobicity, thermal insulation properties and to reduce the self‐weight of the material. Firstly, PUF is self‐made using a one‐step method, and the optimal parameter combination is optimized through the single‐parameter (SP) method. Secondly, based on the optimal parameter combination of PUF, a new process is employed to prepare polydopamine (PDA)/graphene oxide (GO)/PUF. Compression experiments and contact angle tests are conducted to assess the physical mechanical properties of PDA/GO/PUF. Infrared thermography and combustion experiments are employed to characterize the thermal insulation performance of PDA/GO/PUF. Microscopic mechanisms are explained through thermogravimetric analysis (TG), scanning electron microscopy (SEM), and Fourier‐transform infrared spectroscopy (FTIR). The results show that: the optimal parameter combination of tin(II) bis(2‐ethylhexanoate) (TEH), water (H2O), and toluene‐2,4‐diisocyanate (TDI) content optimized by the SP method is 4 parts, 2.8 parts, and 19 parts. PUF prepared based on the optimal parameter combination exhibits a dense and uniform cell structure with low density. Under cyclic loading, PDA/GO/PUF composite material exhibits excellent mechanical stability and fatigue resistance; the hydrophobicity, thermal insulation, and thermal stability of PDA/GO/PUF are significantly improved compared to PUF.

Microstructural design of crown nanopores in graphene membrane for efficient desalination process

Designing a membrane with simultaneous high water permeability and desalination rate to overcome the trade-off presents a persistent and substantial challenge. In this paper, we employed molecular dynamics simulations to design the structure of the graphene crown ether reverse osmosis membrane and elucidate the relationship between the membrane's microscopic separation mechanism and its structure-activity.The results show that the water permeability through crown graphene nanopores exceeded that of the original graphene nanopores by an order of magnitude, and hundreds of times greater than that of the traditional reverse osmosis membrane. Additionally, the water permeation in multilayer crown graphene nanopores also surpassed that in monolayer original graphene nanopores. The water permeability exceeds 46.73 L/cm2/day/Mpa with 100 % salt rejection. Furthermore, the various sizes and shapes of graphene nanopores significantly influence water permeation. Within crown graphene nanopores, a narrow pore enables superior water permeation and salt rejection compared to a circular shape, unlike original graphene nanopores. Observed from MD simulation trajectories,this highly water permeation is caused by the hydrogen bonding between crown ether graphene and water molecules. First-principle calculations further confirm that water transport in graphene crown ether is energetically more favorable than in original graphene nanopores. Our findings support crown graphene membranes as promising candidates for seawater desalination.

Comprehensive analysis of lignin dimer dissolution microscopic mechanism in different aromatic-based deep eutectic solvent

Aromatic-based deep eutectic solvent (DES) is a novel kind of DES that can dissolve lignin efficiently. Density functional (DFT) calculation, molecular dynamics (MD) simulation and multivariate analysis were used to investigate the interaction mechanism of five aromatic-based DES on two lignin dimer models. The effects of dissolution temperature and the type of aromatic hydrogen bond donor (HBD) on the breaking bonds between β-O-4 and 5–5 substructural units or interacting with different functional groups on lignin were investigated. With the introduction of DES, the electrostatic interaction between Cl- and lignin was obvious, while the van der Waals interaction between HBD, Ch+ and lignin was obvious. Among all the aromatic-based DES, choline chloride/p-hydroxybenzoic acid (ChCl/PB) is considered to have efficient dissolution effect. In the process of lignin dissolution, γ-OH was the preferred site for PB and Cl- acting on the lignin dimer (β-O-4), and the proportion of hydrogen bonding with γ-OH is 40 %. It was distributed around the lignin dimer (β-O-4) at 0.28–0.32 nm, and the total interaction energy was −4041.1452 kJ/mol. This study provided novel insights and theoretical basis for the preparation of renewable DES using aromatic components.

Experimental study on constitutive relation of coal gangue coarse aggregate concrete under uniaxial compression

As an efficient method for utilizing coal gangue (CG), concrete incorporating coal gangue as coarse aggregate has significantly reduced the reliance on natural aggregates, offering substantial environmental and economic benefits. In this study, coal gangue concrete was prepared with coal gangue replacement rates of 0, 20, 40, 60, 80, and 100%, and mechanical tests under unconfined compression were conducted to evaluate the stress-strain behavior and failure mechanism of coal gangue coarse aggregate concrete (CGC). Utilizing scanning electron microscope (SEM) microscopic characterization, the microscopic failure mechanism of CGC was further elucidated. With increased coal gangue replacement, the CGC's uniaxial compression failure mode shifts from shear to longitudinal splitting failure. The slope, peak stress and elastic modulus of the stress–strain curve's rising section are negatively correlated with the coal gangue content, while the falling section's slope, peak strain and ultimate strain are positively correlated. Next, building upon the classical constitutive model, we adjust the constitutive parameters utilizing the uniaxial compressive strength and coal gangue content. Finally, we introduce a predictive model for the CGC's constitutive compressive behavior across various content levels. There is a notably high agreement between the model and experimental data.

Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study

When siloxanes are used as the working fluids of organic Rankine cycle systems, there is a possibility of air infiltration due to the large vacuum present in the condenser. To address this issue, experimental and simulation studies were conducted on the thermal stability and pyrolysis product characteristics of octamethyltrisiloxane (MDM) in the presence of air. The results indicated that air significantly promotes the decomposition of MDM at the temperatures above 250 °C. Air was helpful in increasing the formation of CH2O, CO, and CO2, and also enhanced polymerization of decomposition product of siloxane, leading to higher yields of MD2M, MD3M, MD4M, D3, D4, and D5. By combining reactive force field molecular dynamics (ReaxFF-MD) simulations with density functional theory (DFT) calculations, the microscopic mechanisms of MDM's oxidative decomposition by O2 in air and H2O under humid conditions were elucidated. O2 can easily combine with unsaturated Si atoms to form Si-O bonds, combine with CH3 radicals to form C-O bonds, and undergoes hydrogen extraction reactions to initiate decomposition. H2O mainly undergoes initial decomposition through CH3 radical hydrogenation and binding with unsaturated Si atoms. The generated O2H, O, and OH radicals tend to bind with Si atoms in molecules and radicals, facilitating polymerization reactions.

Mechanism of sucrose improving the mechanical characteristics of foams stabilized by soy protein isolate/gellan gum/guar gum ternary complex

Sucrose shows the potential of stabilizing foam system. This study systematically evaluated the mechanism by which sucrose improved foaming properties and mechanical characteristics of foams stabilized by soy protein isolate/gellan gum/guar gum ternary complex. Results showed that sucrose could bond to the surface of ternary complex or self-aggregate within the continuous phase, resulting in the neutralization of charges (nearly zero) and an increase in particle size (up to 62.54 μm). The addition of 30 % sucrose reinforced foam system with an increased foamability (305.99 %) but a longer foaming time (10 min) during foaming process. Moreover, the mechanical characteristics, including hardness, elastic strength (Power-law constant) and solid characteristic (frequency exponent), were also significantly enhanced to 1.26 N, 354.7956 and 2.5873, respectively, which were 1.65, 1.94 and 1.11 times than those of foams without sucrose. The microscopic mechanism lied in the reduced water freedom degree caused by sucrose, which generated a compact structural network around bubbles for providing a stable and stiff structure to foams. These findings will provide clear theoretical guidance for regulating mechanical characteristics of aerated foods by using sucrose as structural building blocks.

Revealing the oxidation behavior of AlCrxFeNi lightweight multi-principal element alloys via experimental and first-principles calculations

Developing alloys capable of withstanding high temperatures is crucial for modern engineering applications. Introducing multi-component alloys (MPEAs) has provided new strategies for designing high-temperature alloys. We have successfully prepared a series of AlCrxFeNi lightweight MPEAs in this study. The oxidation behavior of AlCxFeNi lightweight at 800 °C was investigated systematically through a combination of experimental methods and first-principles calculations. The microstructure characterization before oxidation reveals that the lightweight AlCrxFeNi MPEAs consist of BCC and B2 phases. In contrast, the AlCrFeNi alloy exhibited a microstructure characterized by typical eutectic features. Oxidation tests indicate that all three alloys exhibited oxidation kinetics following a parabolic law, with oxidation rates decreasing as the Cr content increased. Post-oxidation microstructural characterization revealed an oxide layer composed primarily of Al2O3 and Cr2O3 on the alloy surfaces. First-principles calculations provided insights into the microscopic mechanisms underlying the oxidation process. The results demonstrate that the adsorption energy of the O atom at the top position of the Cr atom is significantly lower than that of the Al atom at the top position. Electronic structure analysis shows that the Cr-O covalent bonding is stronger than the Al-O covalent bonding, which accounts for the oxidation resistance improvement as the Cr element content increases. This study advances MPEAs for high-temperature environments by elucidating these microscopic mechanisms.

Molecular insights into the synergistic inhibition mechanisms of antifreeze protein and methanol on carbon dioxide hydrate growth

The formation of CO2 hydrates during CO2 transportation and deep-sea injection poses a significant risk of pipeline blockage. Combining kinetic (KHIs) and thermodynamic hydrate inhibitors (THIs) serves as a promising efficient and economical strategy to mitigate this issue, whose performance and microscopic mechanisms yet are still poorly understood. This study employs molecular dynamics simulations to explore the effects of the combination of winter flounder antifreeze protein (wf-AFP) as a KHI and methanol as a THI on CO2 hydrate growth. We find that methanol and wf-AFP exhibit an intriguing synergistic inhibition performance on hydrate growth. In the AFP-only system, AFP serves as a spatial hindrance near the hydrate growth interface. However, in the AFP + methanol system, AFP changes its position due to the attractive force of methanol. Part of the AFP fragment remains on the hydrate interface, while the rest surrounds the CO2 droplet. Methanol, in addition to disrupting the water structure, combines with AFP to act as a double barrier to CO2 dissolution into the aqueous solution, thereby significantly reducing the gas source for hydrate growth. These findings provide molecular-level insights into hydrate inhibition mechanisms and guide the design of efficient inhibitors for safe CO2 transportation and injection.

Model interpretation and microscopic characteristics of collapsibility evolution of compacted loess under dry-wet cycles

The evolution of loess microstructure exerts a direct impact on its collapse evolution during dry and wet (DW) cycles. In this study, a hydro-mechanical coupling numerical model considering DW cycles and mechanical loading was established by extending the Barcelona Basic model, meanwhile combining with the test results to reveal the effect of DW cycling on the collapse deformation and strength response of loess. Additionally, the microscopic mechanism of loess collapse evolution was revealed through microscopic tests. Results indicated DW cycles caused the net compaction of loess, with the first DW cycle exerting the most significant effect on its deformation, consequently deteriorating the loess. Wetting under constant loading leads to a collapse of macrostructures formed by aggregates. Moreover, DW cycles transformed the structural units from line and surface contact to point. The basic structural units exhibited obvious grade properties, in which DW cycles trigger the collapse of compound aggregates, with the number of relatively stable mononuclear aggregates and intergranular pores increasing. DW cycles in an open environment induced the loss of cementing materials such as soluble salts and reduced the bonding strength among basic structural units. This subsequently tended to weaken the structural properties of loess and decreased the mechanical properties.

Study on the restoration of glass slides dating back to the 1940s

The Museum of Sun Yat-sen University houses a collection of antique glass slides dating back to the 1940s. These historical artifacts not only serve as a record of the past but also bring history to life. During extended storage, the emulsion layer on glass slides may harden and become brittle, leading to cracking and buckling. This study suggests a method to enhance the physical property of the emulsion layer by using a combination of nonionic surfactant isomeric alcohol ethoxylates eight (TO-8) and waterborne epoxy resin (WER). We investigated the microscopic action mechanism of the two on the emulsion layer of glass slides using scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), water contact angles, and other techniques. Our study revealed that TO-8 can significantly eliminate the spherulitic crystal structure of the emulsion layer, as well as improve its softness and hydrophilicity. The addition of the WER ensures that the cracking and warping of the emulsion layer film is fully corrected, resulting in a flat surface. Additionally, the size of the emulsion layer film remains stable even after wetting. The WER has minimal impact on the image information of glass slides. The emulsion layer of the glass slides, restored using the softening protection solutions developed in this study, showed almost full recovery of image information. This research holds significant theoretical and practical value for repairing cracked and warped emulsion layers on glass slides.

A deep insight of re-entrant martensitic transformation mechanism in Co2Cr(Ga,Si) shape memory alloys

Co2Cr(Ga,Si) shape memory alloys have a wide application temperature range due to the unique re-entrant martensite phase transformation (RMT) behavior. Nevertheless, the microscopic mechanism of RMT remains elusive and unsystematic. The heart of this investigation lies the comprehensive exploration of phase stability, phase transformation path, and martensite slip direction during RMT from martensite (D022-PM) to austenite (L21-FM). In this work, we systematically investigate the re-entrant martensitic transformation of Co2Cr(Ga,Si) SMAs using first-principles methods for the first time. Firstly, the density of states (DOS) calculation indicates that the stability of L21-FM is higher than D022-PM. The charge density calculation further indicates that the bonding strength between Co atoms and Cr (Si) atoms in the L21-FM phase is the highest. In addition, Fermi surface calculation further reveals that phase instability is due to the Fermi surface nesting caused by electron-phonon coupling. Moreover, the minimum energy path was calculated by the G-SSNEB method for the first time, which indicates the RMT can occur. Finally, the calculation of the elastic constants indicates that RMT is caused by the crystal plane slip of the D022-PM phase along the <110> direction. Our calculations provide the electronic-level and thermodynamic mechanism for RMT of Co2Cr(Ga,Si) alloy and shed some light on the revelation of the phase transformation mechanism.