Crystal Stability Research Articles

Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

This research successfully synthesized a single co-crystal of diisopropylammonium hydrogen squarate using prolonged vaporization for crystal growth. Single-crystal X-ray spectrometry confirmed its monoclinic structure, and morphological predictions were made. UV–visible spectroscopy revealed its optical transmittance with a direct optical energy band gap of 3.45 eV. Photoluminescence studies showed a strong violet emission at 402 nm when excited by a 260 nm source. Microhardness study examined the crystal's mechanical attributes portraying the normal indentation size effect followed by a qualitative overview of half-penny crack dynamics. FTIR study aided in the discernment of varied vibrational modes with NH stretching being observed at 3078 cm−1. Thermal examination further revealed the crystal's stability up till 244 °C. Proton and carbon-13 NMR spectra were analyzed to verify the presence of functional groups and the overall molecular integrity. Intermolecular interactions were analyzed using Hirshfeld surface and fingerprint mapping. The Z-scan technique demonstrated the crystal's applicative potential in its third harmonic generation capability. Theoretical calculations with Density Functional Theory (DFT) supported the experimental findings, offering insights into optimized geometries, frontier molecular orbitals, natural population and bond orbital distributions, hyperpolarizability, molecular electrostatic potentials, IR vibrational modes, and UV absorbance profiles.

Insights into the difference between diglyceride-oil based and triglyceride-oil based oleogels: Physical property, crystal structure and stability

This paper investigated the differences in the structure and properties of diglyceride (DAG) oleogels (DAG as the oil phase) and triglyceride (TAG) oleogels (TAG as the oil phase) with different gelator concentrations of beeswax (BW) and monoacylglycerol (MAG). When BW was used as gelator, compared with TAG oleogels, the mass of β′ crystals in DAG-oil based oleogels increased, the crystal network stability improved, and the G′ increased. In addition, the DAG-oil based oleogels prepared with BW showed hydrogen bonds. When MAG was used as gelator, the G′, the thermal and crystal network stability of DAG-oil based oleogels decreased compared to TAG oleogels, and large number of crystal clusters were formed. In addition, DAG-oil based oleogels showed lower oxidative stability than TAG oleogels. These results contribute to a better understanding the properties of DAG oil based oleogels and facilitate the development of low-fat functional plastic products.

The structural, mechanical and chemical stability properties of HEG and YIG in response to α-irradiation

Ceramic materials with excellent radiation resistance stability play an indispensable role in the treatment of nuclear waste. This article uses spark plasma sintering (SPS) to synthesize high-entropy (HE) Y0.6Gd0.6Sm0.6Eu0.6Dy0.6Fe5O12 (HEG) and traditional garnet Y1.2Nd1.8Fe5O12 (YIG). Studied the effects of 2 MeV He2+ irradiation (1 × 1014 ions/cm2 - 1 × 1017 ions/cm2) on the crystal structure, mechanical properties, and chemical stability of ceramics. Research shows that the surface of YIG becomes completely amorphous under ∼30dpa irradiation. Under irradiation at∼30dpa, HEG underwent a small amount of amorphization (with an amorphization rate of 38 %), maintaining the structure of garnet, and the lattice expansion rate of HEG caused by irradiation was lower than that of YIG. After irradiation, the mechanical properties of HEG were improved, while YIG's hardness decreased due to its amorphous state. Radiation has almost no effect on the chemical stability of HEG, and its long-term release mechanism is dominated by diffusion. This study identified HEG as an ideal candidate substrate for immobilizing high-radioactive waste (HLW) the perspective of radiation resistance.

Metal atom doping with GeC: Tuning electronic, magnetic and electrocatalytic hydrogen evolution

The crystal structure stability, electronic and magnetic properties, field emission, and catalytic properties of the metal-doped GeC systems are investigated by the first principles. The Ef (formation energy) in the range of −5.713 to −14.240 eV indicates that the metal-doped GeC systems have energy stability. The Al-, Cr-, Fe-, Co-, Cu-, and Zn-doped GeC systems exhibit metallic properties, but the Ti-, V-, Mn-, and Ni-doped GeC systems retain semiconductor properties. Notably, the V-, Cr-, Mn-, Fe-, Co-, Cu-, and Zn-doped GeC systems exhibit magnetism due to doping effects. In addition, the Ti-, V-, Cr-, Mn-, Fe-, and Co-doped GeC systems have field emission properties relative to the intrinsic GeC due to the decrease of work function. Importantly, the low over-potential indicates that the doping systems have strong electro-catalytic hydrogen production ability. Therefore, the metal-doped GeC has potential applications in spintronic, field emission devices, and electro-catalytic hydrogen production.

X-ray crystallography derived diffraction properties of cuprite crystal as revealed by transmission electron microscopy

To produce high crystalline and unified cuprite nano single crystals from copper sulfate pentahydrate a unique bi-polarized methanol-water mixture reduces surface energy and enhances capping efficiency. Exhaustive significance lattice parameters, crystal volume, peak profiling, lattice constant, percent of crystallinity and crystal strain were analyzed by the whole powder pattern fitting (WFPP) Rietveld refinement method. A red shift at 636.0 nm in UV spectrophotometry is associated with a high surface plasmon effect and the zeta potential of 89.0 mV confirms the excellent stability of the cuprite crystal. Crystallographic data, d-spacing 0.25188 nm, lattice parameters a = b = c = 3.78 Å, α = β = γ = 90° of cuprite single crystal was further established by the selected area electron diffraction (SAED) in TEM. Energy dispersive spectroscopy (EDS) reveals the formation of the 100.0 % unified cuprite single crystal.

Tailoring Interface Energies via Phosphonic Acids to Grow and Stabilize Cubic FAPbI3 Deposited by Thermal Evaporation.

Coevaporation of formamidinium lead iodide (FAPbI3) is a promising route for the fabrication of highly efficient and scalable optoelectronic devices, such as perovskite solar cells. However, it poses experimental challenges in achieving stoichiometric FAPbI3 films with a cubic structure (α-FAPbI3). In this work, we show that undesired hexagonal phases of both PbI2 and FAPbI3 form during thermal evaporation, including the well-known 2H-FAPbI3, which are detrimental for optoelectronic performance. We demonstrate the growth of α-FAPbI3 at room temperature via thermal evaporation by depositing phosphonic acids (PAc) on substrates and subsequently coevaporating PbI2 and formamidinium iodide. We use density-functional theory to develop a theoretical model to understand the relative growth energetics of the α and 2H phases of FAPbI3 for different molecular interactions. Experiments and theory show that the presence of PAc molecules stabilizes the formation of α-FAPbI3 in thin films when excess molecules are available to migrate during growth. This migration of molecules facilitates the continued presence of adsorbed organic precursors at the free surface throughout the evaporation, which lowers the growth energy of the α-FAPbI3 phase. Our theoretical analyses of PAc molecule-molecule interactions show that ligands can form hydrogen bonding to reduce the migration rate of the molecules through the deposited film, limiting the effects on the crystal structure stabilization. Our results also show that the phase stabilization with molecules that migrate is long-lasting and resistant to moist air. These findings enable reliable formation and processing of α-FAPbI3 films via vapor deposition.

Order-disorder structural transition and thermal expansion properties in Ce-substituted Y2Zr2O7 system

In the pursuit of advancing inert matrix fuel (IMF) applications, zirconate pyrochlores have emerged as promising candidates for the incorporation of minor actinides and plutonium. This study employs CeO2 as a nonradioactive surrogate for PuO2 and focuses on the synthesis of cerium-substituted Y2Zr2O7 samples (Y2-xCexZr2O7, 0.0 ≤ x ≤ 2.0) through a solid-state route under both reducing and oxidizing conditions to mimic plutonium incorporation. The impact of cerium content and its valence state, which in turn is influenced by synthesis conditions, on crystal structure and phase stability has been investigated through X-ray diffraction and Raman spectroscopic studies. Samples synthesized under reduced conditions undergo a defect fluorite to pyrochlore phase transition through a biphasic mixture consisting of these two phases upon increasing Ce-substitution. Conversely, the high temperature oxidizing synthesis conditions yield a defect fluorite phase field over a wide composition range (0.0 ≤ x ≤ 1.6) and a tetragonal phase at x = 2.0. Intriguingly, pyrochlore-type phases obtained under reducing conditions transform into the metastable kappa-phases upon mild oxidation at a relatively low temperature (1073 K), as confirmed by Raman spectroscopic studies. A combination of thermo-gravimetric and Raman spectroscopic investigations confirms the complete reduction of Ce4+ to Ce3+ under reducing conditions. The lattice thermal expansion behavior has also been investigated for the defect fluorite phases, synthesized under oxidizing conditions, by means of high temperature XRD spanning the temperature range 298–1273 K. Notably, the thermal expansion of compositions exhibits an increasing trend with increasing cerium content.

Reflectivity and Angular Anisotropy of Liquid Crystal Microcapsules with Different Particle Sizes by Complex Coalescence.

Cholesteric liquid crystal microcapsules (CLCMs) are used to improve the stability of liquid crystals while ensuring their stimulus response performance and versatility, with representative applications such as sensing, anticounterfeiting, and smart fabrics. However, the reflectivity and angular anisotropy decrease because of the anchoring effect of the polymer shell matrix, and the influence of particle size on this has not been thoroughly studied. In this study, the effect of synthesis technology on microcapsule particle size was investigated using a complex coalescence method, and the effect of particle size on the reflectivity and angular anisotropy of CLCMs was investigated in detail. A particle size of approximately 66 µm with polyvinyl alcohol (PVA, 1:1) exhibited a relative reflectivity of 16.6% and a bandwidth of 20 nm, as well as a narrow particle size distribution of 22 µm. The thermosetting of microcapsules coated with PVA was adjusted and systematically investigated by controlling the mass ratio. The optimized mass ratio of microcapsules (66 µm) to PVA was 2:1, increasing the relative reflectivity from 16.6% (1:1) to 32.0% (2:1) because of both the higher CLCM content and the matching between the birefringence of the gelatin-arabic shell system and PVA. Furthermore, color based on Bragg reflections was observed in the CLCM-coated ortho-axis and blue-shifted off-axis, and this change was correlated with the CLCM particle size. Such materials are promising for anticounterfeiting and color-based applications with bright colors and angular anisotropy in reflection.

Effect of Metal d Band Position on Anion Redox in Alkali-Rich Sulfides.

New energy storage methods are emerging to increase the energy density of state-of-the-art battery systems beyond conventional intercalation electrode materials. For instance, employing anion redox can yield higher capacities compared with transition metal redox alone. Anion redox in sulfides has been recognized since the early days of rechargeable battery research. Here, we study the effect of d-p overlap in controlling anion redox by shifting the metal d band position relative to the S p band. We aim to determine the effect of shifting the d band position on the electronic structure and, ultimately, on charge compensation. Two isostructural sulfides LiNaFeS2 and LiNaCoS2 are directly compared to the hypothesis that the Co material should yield more covalent metal-anion bonds. LiNaCoS2 exhibits a multielectron capacity of ≥1.7 electrons per formula unit, but despite the lowered Co d band, the voltage of anion redox is close to that of LiNaFeS2. Interestingly, the material suffers from rapid capacity fade. Through a combination of solid-state nuclear magnetic resonance spectroscopy, Co and S X-ray absorption spectroscopy, X-ray diffraction, and partial density of states calculations, we demonstrate that oxidation of S nonbonding p states to S2 2- occurs in early states of charge, which leads to an irreversible phase transition. We conclude that the lower energy of Co d bands increases their overlap with S p bands while maintaining S nonbonding p states at the same higher energy level, thus causing no alteration in the oxidation potential. Further, the higher crystal field stabilization energy for octahedral coordination over tetrahedral coordination is proposed to cause the irreversible phase transition in LiNaCoS2.

Stabilized Li-rich Mn-based oxide cathode particles with an artificial surface in-Situ-preprocessing

The heavy hybrid anion and cation redox contributes to high discharge capacity for Li-rich Mn-based cathode material, but also raises a number of issues including the low initial coulombic efficiency (ICE), rapid attenuation of capacity and voltage and so on, which have prevented its commercialization for more than a decade. Herein, solid-liquid impregnating is conducted to in-situ-build an artificial surface for Li1.2Mn0.54Ni0.13Co0.13O2 (FLLO) particles, which concurrently constructed a anion-redox-free LiMn1.5Ni0.5O4 (LNMO) shell during FLLO synthesis process that completely encloses the FLLO lattice (A-2%-LNMO-FLLO), presents as solid solution structure between FLLO and LNMO coating interface and exhibits stronger bonding between coatings and FLLO cathode material. DSC, TEM and industry computed tomography (ICT) evidence that LNMO coatings is effectiveness in stabilizing the crystal structure of FLLO from macro and micro aspects, leading to the excellent electrochemical properties, such as A-2%-LNMO-FLLO exhibits a discharge capacity of 278mAh/g under 0.1C, and the capacity retention is 98.5 % after 200 cycles under 1C. Furthermore, the enhancement mechanism on electrochemical properties is investigated from aspects of reaction process and crystal structure stability. This paper can provide a theoretical and experimental support for the practical application of FLLO cathode material.

High polarization stability induced by light-activated defect engineering in ferroelectric single crystals

Ferroelectric crystals possess good physical properties, which endow them with great potential in photovoltaic, piezoelectric, and electro-optic applications. The polarization stability of ferroelectric crystals is crucial for device applications, because their performance mostly relies on the engineering of domain structures. In this paper, we show that the polarization stability can be improved through light illumination during poling; the obtained Mn and Fe-doped KTa1-xNbxO3 (Mn&Fe: KTN) single crystals maintained stable single-domain state and excellent electro-optic properties over a 1-year observation period. We propose a possible mechanism for the improved polarization stability through light-activated defect engineering, and also investigate the effect of light illumination on defect states in KTN crystals. Appropriate ions doping and light activation effect are shown to be the effective method for achieving high polarization stability after electric field poling. The light-activated defect engineering promotes the stabilization of polarization structures, which is beneficial for the development of high-performance applications based on ferroelectric crystals.

Strategic Atomic Interaction Modification for Highly Durable Inorganic Solid Electrolytes in Advanced All‐Solid‐State Li‐Metal Batteries

All‐solid‐state Li‐metal battery (ASSLB) represents advantageous energy storage system for automotive applications. For ASSLB, inorganic solid electrolyte is essential in determining safety and cycling performance. However, significant challenges persist in practical construction of ASSLB with optimized electrolyte. Specifically, electrolyte's structural instability influencing its electrochemical performance remains critical issue within typical operating temperatures for ASSLB in electric vehicles. Herein, this challenge is fundamentally addressed by substituting trace amount of lithium with cadmium, which lacks crystal field stabilization energy. This strategy of atomic interaction modification has induced electrolyte's structural distortion and electronic alteration by deliberately introducing disorder at local lithium sites. Li symmetric cell with cadmium‐substituted antiperovskite solid electrolyte exhibits outstanding critical current density of 11.5 mA cm−2 (5.75 mAh cm−2) and excellent stability for 3000 h at 10.0 mA cm−2 (5.0 mAh cm−2). This study highlights explicit research direction for breakthrough of ASSLB, focusing on understanding how local distortion affects complex inorganic materials.

High Stability and Corrosion-Resistant Gas of Recyclable and Versatile Manganese-Doped Lead-Free Double Perovskite Crystals toward Novel Functional Fabric and Photoelectric Device.

Lead-free halide perovskites possess excellent photoelectric properties, making them widely used in the photoelectric fields. Herein, lead-free double perovskite crystals (PCs) doped with manganese (Cs2NaInCl6:Mn2+) are successfully prepared by the more energy-efficient crystallization method. The crystals emit bright orange-red light under the ultraviolet (UV) lamp, showing unique optical properties. They have the highest photoluminescence quantum yield of 42.91%. The white light-emitting diodes (LEDs) are fabricated using these perovskite crystals, which show a color rendering index of 92 and external quantum efficiency (EQE) as high as 16.3%. Furtherly, perovskite-modified fiber paper made of aramid chopped fibers (ACFs) and polyphenylene sulfide (PPS) exhibited fluorescent properties under different conditions. This paper combines fiber composite technology with PPS fiber filter bags, which are widely used in environmental protection, for the first time and demonstrates functional fiber filter bags with fluorescent characteristics. This filter bag provides an idea for the automatic detection of industrial filtration. Meanwhile, after being exposed to industrial waste gas for 60h, the filter bag can maintain superior fluorescence performance. In this study, lead-free double perovskites are synthesized using an efficient method for preparing high-performance LEDs and high-stability fluorescent fibers. Concurrently, the application of perovskites in environmental protection is expanded.

Multiphase riveting structure constructed by slight molybdenum for enhanced P3/O3 layer-structured oxide cathode material

Phase engineering has been efficiently employed to improve the performance of transition metal oxide cathode materials by alleviating the Jahn-Teller effects and optimizing the ions diffusion pathway. The second-order Jahn-Teller effects by slight molybdenum substitution was confirmed to activate a new phase formation and to construct a multiphase riveting structure. A P3/O3 riveting-structured NaNi0.3Mn0.52Mo0.03Cu0.1Ti0.05O2 cathode material was successfully synthesized for sodium ion batteries, which undergoes a reversible phase transition from P3/O3 → P3 → Hex.O3′ when charged to 4.25 V and most of the materials will transform into P3 phase after the first charge–discharge cycle. Due to the high reversibility and crystal structure stability, it indicates 155.0 mAh g−1 discharge capacity with a high up to 99.65 % initial Coulomb efficiency. This P3/O3 riveting structure can alleviate the rigid failure caused by phase transition. Meanwhile, O3/P3 phases provide the main storage sites for Na+ as skeletons and the existence of P3 phase provides a better diffusion pathway for ion transport.

Thermodynamic stability and vibrational properties of multi-alkali antimonides

Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials such as alkali-based semiconductors. To unleash their potential, a detailed characterization and prediction of their fundamental properties is essential. In this work, we employ density functional theory combined with machine learning techniques integrated into the hiphive package to probe the thermodynamic stability of various alkali antimonide crystals, emphasizing the role of the approximations taken for the exchange-correlation potential. Our results reveal that the SCAN functional offers an optimal trade-off between accuracy and computational costs to describe the vibrational properties of these materials. Furthermore, it is found that systems with a higher concentration of Cs atoms exhibit enhanced anharmonicities, which are accurately predicted and characterized with the employed methodology.

Enabling High Capacity and Stable Sodium Capture in Simulated Saltwater by Highly Crystalline Prussian Blue Analogues Cathode

Prussian blue analogues (PBAs) are considered as promising cathode materials for capacitive deionization (CDI) technology due to their 3D open‐frame structure and tunable redox active sites. However, the inevitably high content of [Fe(CN)6] vacancies in the crystal structure results in a low salt adsorption capacity (SAC) and poor recycling performance. Herein, a high‐salt nano‐reaction system is established by mechanochemical ball milling, enabling the preparation of a variety of highly crystallized PBAs (metal hexacyanoferrate, MHCF‐B‐170, M = Ni, Co, or Cu) with low vacancies (0.05–0.06 per formula unit). The reduction of vacancies in the PBAs lattice not only strengthens the conductivity and promotes the rapid transfer of electrons, but also reduces the migration energy barrier and accelerates the fast and reversible diffusion of Na+ ions. The structural characterization method and theoretical simulation demonstrates the excellent reversibility and crystal structure stability of MHCF‐B‐170 during the CDI process. Impressively, the NiHCF‐B‐170 exhibits excellent CDI performance, characterized by an exceptionally high SAC of up to 101.4 mg g−1 at 1.2 V, and demonstrates remarkable cycle stability with no significant degradation observed even after 100 cycles. This PBAs with low Fe(CN)6 vacancies are expected to be a competitive candidate material for CDI electrodes.

Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order–disorder transitions in Li[formula omitted]CoO[formula omitted]

LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model system to benchmark a machine learning-enabled framework for bridging scales in materials physics. We focus on two scales: (a) assemblies of thousands of atoms described by density functional theory-informed statistical mechanics, and (b) continuum phase field models to study the dynamics of order–disorder transitions in LCO. Central to the scale bridging is the rigorous, quantitatively accurate, representation of the free energy density and chemical potentials of this material system by coarse-graining formation energies for specific atomic configurations. We develop active learning workflows to train recently developed integrable deep neural networks for such high-dimensional free energy density and chemical potential functions. The resulting, first principles-informed, machine learning-enabled, phase-field computations allow us to study LCO cathodes’ order–disorder transitions in terms of temperature, microstructure, and charge cycling. We highlight several insights gained to the dynamics of the phase transitions, and that have been made possible by the quantitatively rigorous scale bridging. To the best of our knowledge, such a scale bridging framework has not been previously demonstrated for LCO, or for materials systems of comparable technological interest. This approach can be expanded to other materials systems and can incorporate additional physics to that studied here.

Pseudo-twin boundary improves flow stress and cyclic stability of TiAl single crystal

Polysynthetically twinned (PST) TiAl single crystal with lamellar structures exhibits great mechanical properties at room temperature. Therein twin boundaries (TBs) are important for achieving optimized ductile and fatigue performance of PST TiAl, but their role and the associated mechanism are elusive. Herein, we decipher the role of true TB (TTB) and pseudo TB (PTB) by a combined atomistic simulation and mesoscopic modeling, and find that PTB could remarkably improve room-temperature flow stress and cyclic stability of TiAl single crystal. It is revealed that dislocations pile up at PTB while unobstructedly traverse TTB. The emergency of back stress and the movement of dislocations along PTB contribute to the strengthening mechanism. The flow stress of TiAl single crystal with PTB is 34% higher than that with TTB. It is further found that as the twin thickness decreases, the flow stress of TiAl single crystal with TTB initially increases and then decreases (i.e., inverse Hall–Petch like behavior), whereas that with PTB always increases owing to the extra back stress and interfacial stress (i.e., Hall–Petch like behavior). Atomistic-informed mesoscopic theoretical models are then proposed to describe the flow stress as a function of twin thickness. Under cyclic loading, PTB is found to facilitate strain delocalization of TiAl single crystal during plastic deformation and thus noticeably improve the cyclic stability. These findings should shed light on achieving strong TiAl alloys with enhanced fatigue performance by the introduction and design of PTB.

Incorporation of canola meal as a sustainable natural filler in PLA foams

The canola oil industry generates significant waste as canola meal (CM) which has limited scope and applications. This study demonstrates the possibility of valorization of CM as a sustainable natural filler in a biodegradable polymer composite of Poly(lactic acid) (PLA). Generally, interfacial bonding between natural fibers and the polymer matrix in the composite is weak and non-uniform. One possible solution is to derivatize natural fibre to introduce interfacial bond strength and compatibility with the PLA polymer matrix. Here, CM was succinylated in a reactive extrusion process using succinic anhydride at 30 wt% to get 14% derivatization with 0.02 g of -COOH density per g of CM. The CM or succinylated CM at 5 and 15 wt% was co-extruded with amorphous PLA to get composite fibers. CM-PLA and succinylated CM-PLA biocomposites were foamed using a mild and green microcellular foaming process, with CO2 as an impregnating agent without any addition of organic solvents. The properties of the foams were analyzed using differential scanning calorimetry (DSC), Dynamic mechanical thermal analysis (DMTA), shrinkage, and imaging. The addition of CM or succinylated CM as a natural filler did not significantly change the glass transition temperature, melting point, percent crystallization, stiffness, and thermal stability of PLA foams. This suggests succinylation (modification) of CM is not a mandatory step for improving interphase compatibility with the amorphous PLA. The new PLA-CM foams can be a good alternative in the packaging industry replacing the existing petroleum-based polymer foams.Graphical

Preparation of High-Toughness Cellulose Nanofiber/Polylactic Acid Bionanocomposite Films via Gel-like Cellulose Nanofibers.

This study demonstrates a procedure for preparing gel-like cellulose nanofibers (CNFs) in polyethylene glycol (PEG) to toughen polylactic acid (PLA) nanocomposite films. A well-dispersed solution of CNFs in ethanol was produced from microcrystalline cellulose by using a high-pressure microfluidizer. The fiber diameter of CNFs was found to be in the range of 80-100 nm. Ethanol was replaced by PEG using a rotary evaporator to obtain gel-like CNFs/PEG. PLA/PEG/CNF films were prepared using the solvent casting method, with the CNF content varying from 0.15 to 5 phr. The effect of CNFs on the mechanical, morphological, and thermal properties of PLA nanocomposite films was investigated. The results demonstrate that the addition of CNFs improved Young's modulus and toughness of PLA/PEG films. In contrast, a slight decrease in mechanical properties was observed when the content of CNFs reached 0.83 phr. Considère's constructions are used to explain the neck phenomena and cold drawing of nanocomposite films. The crystallization and thermal stability of PLA nanocomposite films were enhanced, with a slight decrease in cold-crystalline temperature (T cc) and an increase in decomposition temperature (T d).