Coordination Number Research Articles

Structure of TeO2 Glass and Melt by Reverse Monte Carlo Simulations of High-Energy X-Ray Diffraction Data Sets.

The short-range and medium-range structures of TeO2 glass and melt are elucidated by Reverse Monte Carlo (RMC) simulations of High-Energy X-ray Diffraction data sets published in an earlier study by Alderman et al. (J. Phys. Chem. Lett.11(1) (2020)427-431). The RMC analysis reveals that there exists a wide range of Te-O bond lengths in both TeO2 glass and melt short-range structures. The Te-O pair distribution function (PDF) of the melt has peaks centered at 1.87, 2.06, 2.35, 2.65, and 3.00 (±0.01) Å, whereas the corresponding peaks in the glass are at 1.91, 2.07, 2.28, 2.54, 2.77, and 3.00 (±0.01) Å. The Te-O partial PDF of the melt shows a peak at 2.35 Å, which is not present in the glass structure; therefore, the same co-ordination sphere radius of 2.36 Å cannot be used for calculating the Te-O co-ordination numbers in the TeO2 melt and glass, as done in the earlier study by Alderman et al. Using a more appropriate radius of 2.41 Å for glass and 2.22 Å for the melt, the corresponding Te-O co-ordination numbers are found to be 3.99 and 3.33, respectively. The RMC analysis successfully determined the O-O pair distributions, which show the first peaks at 2.31-2.33 (±0.01) Å. Finally, Te-Te pair distributions show peaks at slightly longer distances in the melt compared to those in glass, and the melt is found to have greater medium-range disorder.

Potential Utilization of Loess in Grouting Materials: Effects of Grinding Time and Calcination Temperature

Potential Utilization of Loess in Grouting Materials: Effects of Grinding Time and Calcination Temperature

Nonflammable Succinonitrile-Based Deep Eutectic Electrolyte for Intrinsically Safe High-Voltage Sodium-Ion Batteries.

Intrinsically safe sodium-ion batteries are considered as a promising candidate for large-scale energy storage systems. However, the high flammability of conventional electrolytes may pose serious safety threats and even explosions. Herein, a strategy of constructing a deep eutectic electrolyte is proposed to boost the safety and electrochemical performance of succinonitrile (SN)-based electrolyte. The strong hydrogen bond between S═O of 1,3,2-dioxathiolane-2,2-dioxide (DTD) and the α-H of SN endows the enhanced safety and compatibility of SN with Lewis bases. Meanwhile, the DTD participates in the inner Na+ sheath and weakens the coordination number of SN. The unique solvation configuration promotes the formation of robust gradient inorganic-rich electrode-electrolyte interphase, and merits stable cycling of half-cells in a wide temperature range, with a capacity retention of 82.8% after 800 cycles (25°C) and 86.3% after 100 cycles (60°C). Correspondingly, the full cells deliver tremendous improvement in cycling stability and rate performance.

Machine learning model to efficiently predict the structure and properties of MgCl2–NaCl–KCl melts

MgCl2–NaCl–KCl ternary melts hold great promise as thermal energy storage and heat transfer fluid for the next generation of concentrating solar power (CSP), offering major advantages such as high-temperature storage capacity, adjustable temperature ranges, and renewable usability. However, a critical challenge is the lack of an accurate model to analyze the structural and property aspects of this complex melt. In response, a machine learning-based model with high accuracy and applicability has been developed for this purpose. Based on DPMD techniques, the trained model is used to investigate the structure information, transport and thermal properties of the melt. Temperature and composition effects are introduced. Radial distribution functions, coordination numbers, and angular distribution functions are applied to investigate the microscopic ionic environment within the melt. Transport properties studied include density, self-diffusion coefficient, ionic conductivity, and viscosity, while thermal properties include heat capacity at constant pressure and volume and thermal conductivity. Our model accurately reproduces the results obtained from FPMD simulations and accurately predicts the macroscopic properties of the melt through validation. The high stability of the Mg2+-Cl- interactions is introduced, which remains relatively unaffected by temperature and concentration changes. The presence of MgCl53− species in the melt was observed. We are devoted to the development of AI for the CSP science field. Due to the application of machine learning strategies, our models have proven to have exceptional accuracy and ease of study for MgCl2–NaCl–KCl ternary melts, and they can provide valuable insights into their properties and ionic behaviors.

The structure of CaO–MgO–Al2O3–SiO2 melts and glasses doped with FeOX–NiO

AbstractNeutron and x‐ray diffraction measurements have been performed on CaO–MgO–Al2O3–SiO2 (CMAS) glasses doped with NiO–FeXO at room temperature, along with x‐ray measurements on aerodynamically levitated liquids at ≥2000 K. The disordered structures have been modeled using empirical potential structure refinement to investigate the relation between the aluminosilicate network and the modifying cations. The SiO4 and AlO4 tetrahedra are found to have wider Si–O and Al–O bond distance distributions in the glass, and the first Ca–On coordination shell is highly distorted, redistributing different populations of long and short bonds between the liquid and the glass. The addition of Fe and Ni at low aluminosilicate content increases the number of free oxygens not bonded to AlO4 or SiO4. Mg–O and Fe–O are both found to be predominantly fourfold and fivefold in the liquid and glassy states. Despite these low coordination numbers, their bond angle distributions indicate that they are predominantly in nontetrahedral‐type geometries, with ferrous and ferric iron possessing similar coordination environments. The Ca–O and Mg–O average coordination numbers and enthalpies of solution are consistent with their higher reactivity within relatively acidic aluminosilicate melts.

The basic intermediate-range order structures in the FLiNaK–LaF3–Li2O melt: identification and characterisation

ABSTRACT In this paper, we investigate the structure of FLiNaK–LaF3 melt with small addition of Li2O through the theoretical approach combining ab initio molecular dynamics and simulation of the isolated structural units. The structure of the melt was studied in detail by calculation of radial distribution functions along with coordination numbers and radii. We found that oxyfluoride intermediate-range structure is formed in the melt. Our observations support the suggestions of other authors on formation of intermediate-range structures in fluoride melts containing metal oxides. Given structure shows long lifetime, the consideration of the isolated specie is valuable. We performed a simulation of ‘gas-phase’ [O2La4Fn] structure in order to calculate its Raman spectrum. It was found that the spectrum of the isolated structure agree in semi-quantitative manner with the vibrational density of states of the oxygen ions in the melt.

Impact of Hydrostatic Pressure on Molecular Structure and Dynamics of the Sodium and Chloride Ions in Portlandite Nanopores.

In order to address the issues of energy depletion, more resources are being searched for in the deep sea. Therefore, research into how the deep-sea environment affects cement-based materials for underwater infrastructure is required. This paper examines the impact of ocean depth (0, 500, 1000, and 1500 m) on the ion interaction processes in concrete nanopores using molecular dynamics simulations. At the portlandite interface, the local structural and kinetic characteristics of ions and water molecules are examined. The findings show that the portlandite surface hydrophilicity is unaffected by increasing depth. The density profile and coordination number of ions alter as depth increases, and the diffusion speed noticeably decreases. The main cause of the ions' reduced diffusion velocity is expected to be the low temperature. This work offers a thorough understanding of the cement hydration products' microstructure in deep sea, which may help explain why cement-based underwater infrastructure deteriorates over time.

Optimization of the OPLS force field for “water-in-salt” electrolytes

Water-in-salt (WIS) electrolytes have attracted considerable interest in rechargeable batteries and supercapacitors, owing to their wide electrochemical stability window, non-flammability, and safety. A comprehensive understanding of the microstructure in WIS electrolytes provides a crucial theoretical foundation for their further development. In this work, the optimized potentials for liquid simulations (OPLS) force field parameters have been revisited by scaling atom charges to consider their ionic polarization. The ionic conductivity of different WIS electrolytes, calculated using the optimized force field, aligns well with the experimental observations. The polarization effects of ions exhibit augmentation as their size enlarges, which is caused by the enlargement of ion size inducing the asymmetry in the charge distribution. Additionally, the microstructures indicate that nitrates and perchlorates offer superior ionic conductivity, benefiting from a less ionic coordination number and lower viscosity. These insights could be of assistance in selecting force fields and comprehending the microstructure of WIS electrolytes.

Effect of solid bitumen on pore structure of ultra-deep carbonate reservoir and its logging calculation method

An amount of highly evolved bitumen has been discovered in carbonate reservoirs during ultra-deep oil and gas exploration. This bitumen damages the pore structure and is difficult to dissolve using chemical reagents. To address the gap in studying highly evolved bitumen’s impact on carbonate reservoirs. This study utilized samples from the second member of the Dengying Formation (referred to as Deng 2) in Sichuan Basin. Using thin-section observation, and full-diameter CT scanning, were employed to establish two digital models: with bitumen and without. The study aims to observe bitumen distribution characteristics, compare physical properties and pore structures of two digital cores, clarify bitumen content and its impact on the reservoir, and establish a regression equation. The results indicate: (1) Bitumen in Deng 2 exhibits three states: semi-filled, fully filled, and combined cementation; (2) Properties of the bitumen-containing model decline, with significant reductions in pore and throat numbers. Bitumen primarily occupies large-pore spaces with high coordination numbers and blocks large-radius, long-throat spaces; (3) A bitumen calculation model was established using digital core analysis and well logging parameters, demonstrating good applicability. In conclusion, this approach offers guidance for studying the impact of bitumen on ultra-deep reservoirs and quantitative well logging analysis.

Atomic-Scale Insights into the Phase Behavior of Carbon Dioxide and Water from 313 to 573 K and 8 to 30 MPa.

We performed molecular dynamics (MD) simulations of CO2 + H2O systems by employing widely used force fields (EPM2, TraPPE, and PPL models for CO2; SPC/E and TIP4P/2005 models for H2O). The phase behavior observed in our MD simulations is consistent with the coexistence lines obtained from previous experiments and SAFT-based theoretical models for the equations of state. Our structural analysis reveals a pronounced correlation between phase transitions and the structural orderliness. Specifically, the coordination number of Ow (oxygen in H2O) around other Ow significantly correlates with phase changes. In contrast, coordination numbers pertaining to the CO2 molecules show less sensitivity to the thermodynamic state of the system. Furthermore, our data indicate that a predominant number of H2O molecules exist as monomers without forming hydrogen bonds, particularly in a CO2-rich mixture, signaling a breakdown in the hydrogen bond network's orderliness, as evidenced by a marked decrease in tetrahedrality. These insights are crucial for a deeper atomic-level understanding of phase behaviors, contributing to the well-grounded design of CO2 injection under high-pressure and high-temperature conditions, where an atomic-scale perspective of the phase behavior is still lacking.

Use of Geogrid for Improved Performance of Ballasted Tracks: Experimental and DEM Approaches

This paper presents a study on the enhanced performance of ballasted tracks through the implementation of geogrids. A series of large-scale direct shear tests and impact tests was conducted with three distinct types of geogrids. The behavior of ballast was evaluated in terms of shear stress–strain responses and stress concentration using stress sensing sheets. Additionally, a micromechanical analysis utilizing the discrete element method was simulated on ballast assemblies with different geogrid reinforcements. The shear stress–strain responses of ballast simulated from DEM are comparable with those measured from large-scale direct shear tests, indicating that the inclusion of geogrid can enhance the performance of ballast by increasing its shear strength, as well as reducing the vertical displacement and the load distribution with depth. Micromechanical analysis was performed to investigate the influences of geogrids on contact force distribution, coordination number and orientation of contact which could not be captured in a laboratory environment. The use of geogrids in ballasted tracks certainly shows promise for sustainable and efficient railway infrastructure, as evidenced by the experimental and DEM-based findings, offering valuable insights into optimizing track stability and longevity.

Effects of surfactant types on anthracite dust wettability: Experimental and molecular simulations

To study the wetting mechanism of surfactants at the solid–liquid interface of anthracite, a combination of experiments and molecular simulation was used to explore the adsorption and wetting processes of four surfactants, namely, fatty alcohol polyoxyethylene ether N = 9 (AEO9), Triton X-100, rapid penetrant T (PRT), and sodium alkyl ether sulfate (AES) on anthracite. The wetting mechanism of surfactants on anthracite was analyzed at both macroscopic and microscopic levels by surface tension, contact angle, settling time, and changes in surface morphology and functional groups on the anthracite surface. The presence of OH-π and C = O was determined to significantly enhance anthracite wettability. The anthracite/surfactant/water system was constructed from a microscopic perspective, and the interaction energies, relative concentration distributions along the Z-axis, diffusion coefficient (D) of water molecules, radial distribution functions (RDF) of hydrophilic groups and water molecules, and coordination numbers of the components were analyzed. The results show that the wetting effect depends on the adsorption state of the surfactant at the anthracite/water interface and the strength of the interaction between the surfactant and water molecules. The addition of surfactants enhances the adsorption thickness of water molecules along the Z-axis and generates more hydrogen bonds, which play a role in fixing water molecules and lead to a decrease in the D of water molecules. RPT forms the highest number of hydrogen bonds with water molecules and has the lowest D of 0.479 × 10-5 cm2/s, indicating strong wetting ability. The RDF of O atoms in surfactants and water molecules shows a similar trend, with two peaks one strong and one weak. The coordination numbers are 1.356, 1.057, 1.003, and 0.903, respectively. The final wettability of the surfactant on the anthracite depends on the synergistic interaction between the oxygen functional groups (OGs) as compared to the coordination number of the individual OGs.

Why are the luminescent properties of the mononuclear and binuclear Eu/Tb-2-hydroxybenzoate complexes with 1,10-phenanthroline so different? An experimental-theoretical study

This study presents a comprehensive investigation into the structural and luminescent properties of lanthanide 2-hydroxybenzoate compounds, focusing on Eu3+ and Tb3+ ions in both single and mixed systems. The X-ray structures of (Hphen)2[Eu2(2-OHBz)8(H2O)2]·2H2O (1a·2H2O) and [Eu(2-OHBz)3(phen)2]·PhMe (2a·PhMe) were determined, where 2-OHBz: 2-hydroxybenzoate and phen: 1,10-phenantroline, revealing triclinic crystal structures with distinct coordination geometries. Compound 1a·2H2O displayed a centrosymmetric dinuclear anion with a coordination number of eight for each Eu3+ center, while compound 2a·PhMe exhibited a neutral mononuclear complex with a decacoordinated Eu3+ center. A comparative analysis of luminescent properties between these compounds unveiled significant differences in the nonradiative decay rates of the 5D0 level of Eu3+ ions, suggesting potential luminescence-quenching channels. The investigation is extended to mixed Eu3+-Tb3+ systems, demonstrating efficient Tb3+ to Eu3+ energy transfer, especially at room temperature. Three models, including two novel ones proposed in this study, were considered to rationalize energy transfer in the mixed systems. Our theoretical-experimental investigation reveals that variations in lifetimes of the emitting level 5D0 of Eu-2-OHBz mononuclear and binuclear complexes, or mixed Eu/Tb-2-OHBz complexes, with 1,10-phenanthrolines, primarily result from multiphonon decay processes; however, low-energy ligand-to-metal charge transfer (LMCT) states play a key role in suppressing luminescence in the binuclear complex compare to the mononuclear ones.

Diborane Reductions of CO2 and CS2 Mediated by Dicopper μ-Boryl Complexes of a Robust Bis(phosphino)-1,8-naphthyridine Ligand.

A dinucleating 1,8-naphthyridine ligand featuring fluorene-9,9-diyl-linked phosphino side arms (PNNPFlu) was synthesized and used to obtain the cationic dicopper complexes 2, [(PNNPFlu)Cu2(μ-Ph)][NTf2]; [NTf2] = bis(trifluoromethane)sulfonimide, 6, [(PNNPFlu)Cu2(μ-CCPh)][NTf2], and 3, [(PNNPFlu)Cu2(μ-OtBu)][NTf2]. Complex 3 reacted with diboranes to afford dicopper μ-boryl species (4, with μ-Bcat; cat = catecholate and 5, with μ-Bpin; pin = pinacolate) that are more reactive in C(sp)-H bond activations and toward activations of CO2 and CS2, compared to dicopper μ-boryl complexes supported by a 1,8-naphthyridine-based ligand with di(pyridyl) side arms. The solid-state structures and DFT analysis indicate that the higher reactivities of 4 and 5 relate to changes in the coordination sphere of copper, rather than to perturbations on the Cu-B bonding interactions. Addition of xylyl isocyanide (CNXyl) to 4 gave 7, [(PNNPFlu)Cu2(μ-Bcat)(CNXyl)][NTf2], demonstrating that the lower coordination number at copper is chemically significant. Reactions of 4 and 5 with CO2 yielded the corresponding dicopper borate complexes (8, [(PNNPFlu)Cu2(μ-OBcat)][NTf2]; 9, [(PNNPFlu)Cu2(μ-OBpin)][NTf2]), with 4 demonstrating catalytic reduction in the presence of excess diborane. Related reactions of 4 and 5 with CS2 provided insertion products 10, {[(PNNPFlu)Cu2]2[μ-S2C(Bcat)2]}[NTf2]2, and 11, [(PNNPFlu)Cu2(μ,κ2-S2CBpin)][NTf2], respectively. These products feature Cu-S-C-B linkages analogous to those of proposed CO2 insertion intermediate.

Subnanometric Pt-Ga alloy clusters confined within Silicalite-1 zeolite for n-hexane dehydrogenation

Dehydrogenation of light naphtha followed by catalytic cracking into high-value end products can meet the high demand in the world’s petrochemical market. In this work, at attempting synthesis of novel catalysts for hexane dehydrogenation, a series of bimetallic Pt-Ga clusters encapsulated within Silicalite-1 (S-1) catalysts were synthesized using the ligand-protected direct H2 reduction method. The reduced Pt-Ga@S-1-H catalysts comprised restricted ultra-fine Pt-Ga alloys with an average size 0.86–0.95 nm, mainly corresponding to the Pt3 clusters with coordinate number 1.5–2.1. Ga doping significantly improved the catalytic stability, depending on the Ga content, which ranged from 0.02 to 0.27 wt%. As confirmed by the XPS and EXAFS analysis, after the Ga addition, electron transfer occurred between the Pt-Ga alloys and the skeleton oxygen in zeolite, stabilizing the Pt clusters on the zeolite, thereby inhibiting the growth of Pt crystals. During the n-hexane dehydrogenation, the 0.40Pt0.04 Ga@S-1-H catalyst exhibited a hexene selectivity of 87.1 %, achieving a hexene formation rate of 101.4 molhexene∙gPt-1∙h−1 at 550 °C with a WHSV of 90 h−1. After 1000 min of reaction, this best catalyst experienced only slight deactivation with a deactivation constant of 0.066 h−1. The catalytic activity remained almost unchanged after consecutive five cycles of H2 regeneration. DFT calculation using the synchronous structural models showed that the Gibbs free energy changes (−ΔG) for the first three steps of hexane dehydrogenation over the 0.4Pt0.04 Ga@S-1-H catalyst were much lower than those obtained on the 0.4Pt/S-1-H catalyst, suggesting that the introduction of Ga energetically favored the hexane dehydrogenation.

Amorphous GaN: Polyamorphism and crystallization at high pressure

Employing constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. The initial transition involves a polyamorphic transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase with an average coordination number of 5.4. Upon pressure release, the HDA state partially reverts to a denser amorphous network with a higher coordination number (4.34) compared to the original LDA phase. Further pressurization triggers the crystallization of the HDA state into a rocksalt structure. Remarkably, the electronic structure of the amorphous forms of GaN exhibits insignificant sensitivity to changes in coordination number, maintaining a band gap of approximately 1.7–2.0 eV across all phases.

Theoretical and experimental study of molecular interactions between constituents of deep eutectic solvents

In this study, we aimed to elucidate the molecular interactions in deep eutectic solvents (DESs) and acquire additional experimental evidence to increase our understanding of the molecular mechanisms responsible for the preparation of DES. We investigated three N-methylthiourea (NMTU)-based DESs with choline chloride (ChCl), allyltrimethylammonium chloride (ATMAC), and benzyltriethylammonium chloride (BTEAC) as hydrogen bond acceptors (HBA). To accomplish this, we used both experimental techniques including isopiestic, differential scanning calorimetry (DSC), and FTIR measurements as well as molecular dynamics (MD) simulations. The thermal behaviors of the prepared DESs were investigated by DSC method. In order to study the interaction and hydrogen bonding between the DESs constituents, FT-IR analysis and isopiestic measurements were carried out. Constant solvent activity lines of ternary HBA + HBD + solvent mixtures were determined by the isopiestic technique. The large positive deviation of the isosolvent activity lines from the semi-ideal behavior indicates a strong interaction between HBA and HBD, which is much stronger than HBA-HBA and HBD-HBD interactions. Classical MD simulations were performed at 298.15 K to analyze the nanoscopic properties and structure of the DESs. To investigate the interaction between the components and visualize the three-dimensional structure of the DESs, radial distribution functions (RDFs), coordination numbers (CNs), and combined (CDFs), and spatial (SDFs) distribution functions were determined by MD simulations. The obtained theoretical results confirmed the importance of hydrogen bonds in the preparation of DESs and also showed that these systems exhibit different structural arrangements. MD simulations were also used to determine the density of the DESs and the results showed good agreement with the experimental density.

Effects of microscopic pore-throat structure on gas–liquid relative permeability: Porous media construction and pore-scale simulation

The porous media structure of the oil/gas reservoir changes greatly after long-term development, which subsequently influences the macroscopic relative permeability. To clarify the effects of microscopic pore-throat structure on macroscopic relative permeability, we first proposed a method to generate two-dimensional porous media images with adjustable structure parameters. The method is based on Delaunay triangulation and is similar to the pore-network generation process, which can provide binary images for direct numerical simulation of flow through porous media. Then, we established the single component multiphase Shan–Chen lattice Boltzmann method coupling the real gas equation of state. Finally, we discussed the effect of pore radius, coordination number, pore-throat ratio, pore shape, and wettability on the gas–liquid relative permeability curve using the lattice Boltzmann simulation. This study provides an effective method to generate porous media and explain the mechanism of relative permeability change at the pore scale.

Product characterization and pore structure evolution of a tar-rich coal following pyrolysis under nitrogen, steam/nitrogen, and oxygen/nitrogen atmospheres

Steam and an oxidative medium could be the most promising atmosphere for the in-situ pyrolysis of tar-rich coal. This study investigated the influence of these two atmospheres by comparing product yields, tar properties, and pore evolution characteristics of a tar-rich coal following pyrolysis under nitrogen (N2), steam/nitrogen (steam/N2), and oxygen/nitrogen (O2/N2). Compared with N2 pyrolysis, steam/N2 pyrolysis increased the tar yield by 0.54–1.33 wt% at 350–600 °C; further, O2/N2 pyrolysis increased the tar yield from 0.57 wt% to 3.53 wt% at 350 °C while decreasing this value by 0.31–1.83 wt% at 400–600 °C. At 450 °C and 500 °C, steam addition suppressed the formation of oxygenated compounds, thereby decreasing the O/C ratio of tar from 0.099 and 0.088 to 0.073 and 0.074, respectively. Conversely, O2 introduction presented the oxygen addition of tar by oxidation reactions. Meanwhile, steam inhibited the aromatization of alkanes and the condensation of monocyclic aromatic hydrocarbons (MAHs). By contrast, O2 was able to promote the condensation of phenols and MAHs. At 450 °C, steam/N2 was thought to assist in the cracking of the plastic mass by providing a H2-rich atmosphere, which decreased the pitch content of tar and increased the contents of light fractions. O2/N2 was also beneficial for the formation of light fractions by intensifying the thermal cracking effect. Micro-CT and SEM analysis showed that H2O could promote the formation of micro-sized pores within the coal matrix, decreasing the average pore diameter (APD) from 150.95 μm to 102.67 μm and increasing the average coordination number (ACN) of pores from 6.27 to 8.59. O2 was inclined to enlarge the pyrolysis-induced pore network, which imposed a contrasting effect on APD and ACN parameters. Steam is recommended as the preferred atmosphere for the in-situ pyrolysis of tar-rich coal.

Compaction characteristics and mechanism of the ADC12 alloy powder by laser impact compaction

This paper focuses on the dynamic compaction experimental investigation of ADC12 alloy powder using laser impact, leveraging the high strain rate and controllable precision of pulsed lasers. The effects of varying laser energy (Em) and impactor thickness on the relative density, microstructure, and microhardness of the ADC12 alloy powder billets were examined. Utilizing 2D multi-particle finite element simulation (2D MPFEM), the densification mechanism of these billets was analysed with the help of coordination numbers. The simulation also provided insights into the particle velocity, equivalent plastic strain, and adiabatic temperature increase during compaction. Key findings include that a relative densification of up to 97.27% in the billets is achievable when the laser energy reaches 6J. Notably, a decrease in impactor thickness at constant laser energy leads to a more uniform microstructure and microhardness in the billet. Simulations with the 2D MPFEM demonstrate that thinner impactors allow billets to absorb more energy, thereby increasing particle velocity and plastic strain. This enhances both the relative density and mechanical properties of the billets. The simulation explores the stress distribution during compaction and captures the adiabatic temperature rise on the surface of the pressed billet that occurs in the transient, which is consistent with experimental revelations that heat softens or even locally melts the particles to produce sintering. This study offers new insights into the formation process of these billets from a microstructural standpoint, elucidating the relationship between processing conditions and the resulting material properties.