Lattice Variation Research Articles

Lattice Compression Revealed at the ≈1 nm Scale

AbstractLattice tuning at the ≈1 nm scale is fascinating and challenging; for instance, lattice compression at such a minuscule scale has not been observed. The lattice compression might also bring about some unusual properties, which waits to be verified. Through ligand induction, we herein achieve the lattice compression in a ≈1 nm gold nanocluster for the first time, as detected by the single‐crystal X‐ray crystallography. In a freshly synthesized Au52(CHT)28 (CHT=S‐c−C6H11) nanocluster, the lattice distance of the (110) facet is found to be compressed from 4.51 to 3.58 Å at the near end. However, the lattice distances of the (111) and (100) facets show no change in different positions. The lattice‐compressed nanocluster exhibits superior electrocatalytic activity for the CO2 reduction reaction (CO2RR) compared to that exhibited by the same‐sized Au52(TBBT)32 (TBBT=4‐tert‐butyl‐benzenethiolate) nanocluster and larger Au nanocrystals without lattice variation, indicating that lattice tuning is an efficient method for tailoring the properties of metal nanoclusters. Further theoretical calculations explain the high CO2RR performance of the lattice‐compressed Au52(CHT)28 and provide a correlation between its structure and catalytic activity.

Optimization of Carbopol, CMN-Na, Gelatin, and In Vitro Activity Test of 4-Hydroxy Chalcone Gel as Sunscreen

Abstract: The 4-hydroxychalcone compound is a flavonoid derivative that has benzene rings with unsaturated chains and a chromophore group, which can absorb UV rays and reduce the intensity of radiation exposure to the skin. This study aims to examine the effect of gelling agents on the physical properties of gel preparations, optimum formula stability, and activity of 4-hydroxychalcone gel as a sunscreen in vitro. Base optimization was carried out using Design Expert software version 10 with the simplex lattice design method and variations in gelling agent concentrations, namely carbopol, sodium carboxymethylcellulose (CMC-Na), and gelatin. The activity of 4-hydroxychalcone sunscreen gel was determined spectrophotometrically by determining the Sun Protecting Factor (SPF) value, the percentage of erythema transmission (%TE), and the percentage of pigmentation transmission (%TP). Data were analyzed statistically with SPSS software. The results showed that the optimum formula composition was obtained at a concentration of 0.67% carbopol, 2% CMC-Na, and 1.83% gelatin. The optimum formula of 0.5% 4-hydroxychalcone gel was stable during storage at room temperature and did not experience syneresis during 72 hours of storage at ± 10°C. The 0.5% 4-hydroxychalcone gel gave an SPF value of 27.37 % TE was 1.76% and % TP was 10.21%, therefore it is categorized as a sunblock.

Giant Resistive Switching and Lattice Modulation at Full Temperature Range in a Sr‐Doped Nickelate Oxide Transistor

AbstractHow to promote the resistance switching ratio, enlarge the operating temperature range and accelerate the switching speed is at the forefront of ionic gating electronics. Usually, most attention has been paid to materials with metal‐to‐insulator transition (MIT), e.g., VO2 and SmNiO3. Here, Sr‐doped nickelate (Nd0.8Sr0.2NiO3) films which do not exhibit MIT are used for electric field control of H‐doping and to detect the variation of resistance, lattice, and electronic structures. The experimental results directly show a giant resistive switching by more than 105 at the full temperature range (2 K–300 K) and lattice modulation by 3.4%. More importantly, much faster switching speeds can be achieved in Nd0.8Sr0.2NiO3 devices than in nondoped NdNiO3 ones. Such high switching performance is demonstrated to arise from strongly suppressed Ni–O hybridization after H doping. The results of this study provide a new material paradigm for developing energy‐efficient neuromorphic computing. Further, the doping effect on device performance also suggests a novel approach to develop correlated perovskite oxide transistors in order to fulfill practical applications.

Ultrafast RTA induced the structural properties of the deficient oxygen β-Ga2O3 film

The RF-sputtered β-Ga2O3 films prepared on sapphire substrates were treated by rapid thermal annealing (RTA) with an ultrafast processing time of 30 s. The effects of RTA at different process temperatures from 600 to 800 °C on the β-Ga2O3 films were researched. Meanwhile, the schematic diagram for the RTA-induced lattice expansion of films was proposed. The experimental results showed that the variation of Ga oxidation states and lattice oxygen was demonstrated, revealing a greater value of lattice oxygen at 700 °C. The (-201) orientation of Ga2O3 films is observed at 700 °C and 800 °C, where the (111) orientation additionally appeared at 800 °C. The larger grain size and interplanar distance of 4.71 Å for the (−201) orientation were also obtained at 700 °C, accounting for the high-quality β-Ga2O3 films and their lattice expansion. As a result, this RF-sputtered β-Ga2O3 films via the RTA process not only provide a new reference condition but also suitable for optoelectronic devices requiring control of crystallizing temperature and lattice variation.

Constructing uniform oxygen defect engineering on primary particle level for high-stability lithium-rich cathode materials

Lithium-rich layered cathode materials are considered to be research focus of cathode candidates for next-generation lithium-ion batteries due to their high specific capacity and low cost. However, lattice deoxidation associated with elemental migration and internal local shrinkage usually results in deteriorated cyclic performance and notorious voltage attenuation, severely limiting its application. In this paper, we have successfully injected uniform oxygen defects into surface region of Li1.2Ni0.13Co0.13Mn0.54O2 primary particles under the high-pressure and weak carbonate environment. Various experimental investigations indicate that the injected robust oxygen defects can not only mitigate detrimental interfacial reactions but also suppress unfavorable lattice variation and particle breakage. More importantly, theoretical calculations unravel the critical roles of oxygen defects in regulating energy band structure for strengthened anionic reversibility. Owing to stabilization effects of unique oxygen defect engineering, the modified Li1.2Ni0.13Co0.13Mn0.54O2 cathode has harvested dramatically enhanced electrochemical performance including a high initial coulombic efficiency of 96.6%, an outstanding capacity retention of 91.96% (1C, 200 cycles) and suppressed voltage decay of only 1.62 mV per cycle. Therefore, this facile and effective defect engineering strategy could establish new guidance for promoting practical application of Li-rich Mn-based cathode material.

In Situ Formed Heterostructure Interface and Well-Tuned Electronic Structure Ensuring Long Cycle Stability for 4.9 V High-Voltage Li-Rich Layered Oxide Cathodes

High-voltage lithium-rich manganese-based layered oxides (LMLOs) are considered as the most competitive cathode materials for next-generation high-energy-density lithium-ion batteries (LIBs). However, LMLOs still suffer from irreversible lattice oxygen release, uncontrollable interface side reactions, and surface structural degradation. Herein, we propose an integration strategy combining La/Al codoping and LixCoPO4 nanocoating to improve the electrochemical performance of LMLOs comprehensively. La/Al codoping regulates the electronic structure to enhance the redox activity of anions and cations and inhibit structural degradation. The LixCoPO4 nanocoating formed by in situ reaction with the surface residual lithium can not only promote Li-ion migration but also reduce interfacial side reactions. The induced Layered@Rocksalt@LixCoPO4 heterostructure suppresses lattice volume variation and structural degradation during cycling. Under the synergistic effect of the heterostructure interface and well-tuned electronic structure, the capacity retention rate of comodified LMLO materials reaches 80.06% after 500 cycles (2.0-4.65 V) and 75.1% after 340 cycles at 1C under a high cut-off voltage of 4.9 V.

Intercalant-induced V t2g orbital occupation in vanadium oxide cathode toward fast-charging aqueous zinc-ion batteries

Intercalation-type layered oxides have been widely explored as cathode materials for aqueous zinc-ion batteries (ZIBs). Although high-rate capability has been achieved based on the pillar effect of various intercalants for widening interlayer space, an in-depth understanding of atomic orbital variations induced by intercalants is still unknown. Herein, we design an NH4+-intercalated vanadium oxide (NH4+-V2O5) for high-rate ZIBs, together with deeply investigating the role of the intercalant in terms of atomic orbital. Besides extended layer spacing, our X-ray spectroscopies reveal that the insertion of NH4+ could promote electron transition to 3dxy state of V t2g orbital in V2O5, which significantly accelerates the electron transfer and Zn-ion migration, further verified by DFT calculations. As results, the NH4+-V2O5 electrode delivers a high capacity of 430.0 mA h g-1 at 0.1 A g-1, especially excellent rate capability (101.0 mA h g-1 at 200C), enabling fast charging within 18 s. Moreover, the reversible V t2g orbital and lattice space variation during cycling are found via ex-situ soft X-ray absorption spectrum and in-situ synchrotron radiation X-ray diffraction, respectively. This work provides an insight at orbital level in advanced cathode materials.

Tilt-induced vortical response and mixed anomaly in inhomogeneous Weyl matter

We propose a nondissipative transport effect and vortical response in Weyl semimetals in the presence of spatial inhomogeneities, namely, a spatially varying tilt of the Weyl cones. We show that when the spectrum is anisotropic and tilted due to spatial lattice variations, one is confronted with generalized quantum anomalies due to the effective fields stemming from the tilt structure. In particular, we demonstrate that the position-dependent tilt parameter induces local vorticity, thus generating a chiral vortical effect even in the absence of rotation or magnetic fields. As a consequence, it couples to the electric field and thus contributes to the anomalous Hall effect.

In Situ Synchrotron XRD Characterization of Piezoelectric Al1−xScxN Thin Films for MEMS Applications

Aluminum scandium nitride (Al1-xScxN) film has drawn considerable attention owing to its enhanced piezoelectric response for micro-electromechanical system (MEMS) applications. Understanding the fundamentals of piezoelectricity would require a precise characterization of the piezoelectric coefficient, which is also crucial for MEMS device design. In this study, we proposed an in situ method based on a synchrotron X-ray diffraction (XRD) system to characterize the longitudinal piezoelectric constant d33 of Al1-xScxN film. The measurement results quantitatively demonstrated the piezoelectric effect of Al1-xScxN films by lattice spacing variation upon applied external voltage. The as-extracted d33 had a reasonable accuracy compared with the conventional high over-tone bulk acoustic resonators (HBAR) devices and Berlincourt methods. It was also found that the substrate clamping effect, leading to underestimation of d33 from in situ synchrotron XRD measurement while overestimation using Berlincourt method, should be thoroughly corrected in the data extraction process. The d33 of AlN and Al0.9Sc0.1N obtained by synchronous XRD method were 4.76 pC/N and 7.79 pC/N, respectively, matching well with traditional HBAR and Berlincourt methods. Our findings prove the in situ synchrotron XRD measurement as an effective method for precise piezoelectric coefficient d33 characterization.

Xrd_simulator: 3D X-ray diffraction simulation software supporting 3D polycrystalline microstructure morphology descriptions.

An open source Python package named xrd_simulator, capable of simulating geometrical interactions between a monochromatic X-ray beam and a polycrystalline microstructure, is described and demonstrated. The software can simulate arbitrary intragranular lattice variations of single crystals embedded within a multiphase 3D aggregate by making use of a tetrahedral mesh representation where each element holds an independent lattice. By approximating the X-ray beam as an arbitrary convex polyhedral region in space and letting the sample be moved continuously through arbitrary rigid motions, data from standard and non-standard measurement sequences can be simulated. This implementation is made possible through analytical solutions to a modified, time-dependent version of the Laue equations. The software, which primarily targets three-dimensional X-ray diffraction microscopy (high-energy X-ray diffraction microscopy) type experiments, enables the numerical exploration of which sample quantities can and cannot be reconstructed for a given acquisition scheme. Similarly, xrd_simulator targets investigations of different measurement sequences in relation to optimizing both experimental run times and sampling.

Elucidating l-tyrosine crystal phase transitions by Raman spectroscopy and ab initio calculations

We report here the analysis of the vibrational properties of the l-tyrosine crystal by means of Raman spectroscopy, as well as DFT calculations. The structural stability of the sample was also investigated under high pressure. Single crystals were obtained by the slow solvent evaporation technique. X-ray diffraction experiments were performed at ambient pressure and confirmed the crystalline structure. Simulations of tyrosine dimers allowed us to know some lattice modes. Raman spectra were acquired under ambient conditions and confirmed by ab initio calculations. The classification of the Raman modes is presented and as will be shown, the theoretical results agree with the experimental data. In addition, high pressure Raman spectra were measured from ambient pressure up to 5.9 GPa. The pressure-dependent studies showed that this sample undergoes two phase transitions, at approximately 2 GPa and 3.6 GPa. The transition at 2 GPa is characterized by change of bands in the low-wavenumber region of the spectrum and splitting of a mode associated with torsion of NCCC and rocking of NH3. In the phase transition at 3.6 GPa, changes in the lattice modes and variation of dω/dP for modes between 300 and 450 cm−1 are observed. The observed transitions were reversible when the system brought back to ambient pressure. This study is the first on the crystal of the amino acid l-tyrosine subjected to high pressures, allowing the observation and understanding of the structural and vibrational behavior under these conditions, possibly expanding the possibilities of using this material.

(In)Coherent-bond-networks in Ni-rich layered oxides for durable lithium-ion batteries

An intriguing “coherent-bond-network” effect is suggested here for mitigating anisotropic lattice variations inducing micro-cracks, for durable Ni-rich layered cathodes based on Li[Ni10/12Co1/12Mn1/12]O2 (NCM) and Li[Ni10/12Co1/12Ti1/12]O2 (NCT) oxide models in lithium-ion batteries (LIBs). Upon charging, the c and a lattice strains for NCT are lower than those for NCM, implying that mechanical failures are mitigated in the former. Considering that Ni ions are a major component in compensating for the charge imbalance caused by Li deintercalation, the Ni–O bond populations in the deeply charged state reveal a uniform bond network in NCT, relative to the conventional Ni-rich cathode with NiO6 distortion. For deeper insights, the O–O edge populations are calculated for the two oxide models, and the discretized values over the entire crystal framework are observed for NCM, whereas delocalization is shown in NCT. These results underpin the Ti-induced “coherent-bond-network” that smoothly connects the MO6 octahedral network upon charging for Ni-rich layered oxides, where M denotes a transition metal. In addition, the oxide-model-dependent (in)coherent-bond-networks are consistently identified for the Li–O bond populations of NCT and NCM, and insights into the chemical stiffness of the Ti–O bond reinforces the structural origin of the uniform octahedral environment. The structural concept based on an in-depth understanding of the Ni-rich layered models not only accounts for the fundamental origin of the Ti-doping effect on the anisotropic lattice change but also provides a local-structure-related point of view in restraining the formation of micro-cracks for durable high-energy–density LIBs.

An in-depth understanding of chemomechanics in Ni-rich layered cathodes for lithium-ion batteries

Anisotropic lattice variations in Ni-rich layered oxides of lithium-ion batteries (LIBs) have been investigated extensively to suppress the chemomechanics and achieve high energy density with long-term cycling stability. However, an in-depth understanding of the anisotropy is lacking and is very important in the design of high-performance Ni-rich cathodes. Therefore, we reinvestigate the fundamentals of anisotropic lattice variations in Li [Ni10/12Mn1/12Co1/12]O2 (NCM) to understand the correlation between cycling stability degradation at high rate and intergranular microcrack generation between the primary particles, which is confirmed as follows: first, the capacity retention of the NCM under 4.3 V cutoff voltage (NCM4.3V) is much poorer than that under 3.8 V (NCM3.8V); this is described by various electrochemical analyses showing the multiple phase transitions accompanying anisotropic lattice variations and structural collapse. These structural evolutions are clearly observed in the ex situ X-ray diffraction patterns. Second, the resistance of NCM4.3V increases at a faster rate than that of NCM3.8V upon cycling, which supports the direct evidence regarding intergranular microcracks in the cycled particles of NCM4.3V. Third, the nonlinear lattice change in the c direction plays a critical role in accelerating cycling stability degradation. Fourth, serious lattice changes originate from the cationic repulsions between the Li and Ni ions with the electrostatic repulsion of oxygen ions. This mechanism is universally expected in Ni-rich layered oxides; furthermore, these findings provide insights into design strategies that mitigate chemomechanical degradations caused by long-term cycling stabilities in LIBs.

Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint.

None of the current data processing pipelines for X-ray crystallography fragment-based lead discovery (FBLD) consults all the information available when deciding on the lattice and symmetry (i.e., the polymorph) of each soaked crystal. Often, X-ray crystallography FBLD pipelines either choose the polymorph based on cell volume and point-group symmetry of the X-ray diffraction data or leave polymorph attribution to manual intervention on the part of the user. Thus, when the FBLD crystals belong to more than one crystal polymorph, the discovery pipeline can be plagued by space group ambiguity, especially if the polymorphs at hand are variations of the same lattice and, therefore, difficult to tell apart from their morphology and/or their apparent crystal lattices and point groups. In the course of a fragment-based lead discovery effort aimed at finding ligands of the catalytic domain of UDP-glucose glycoprotein glucosyltransferase (UGGT), we encountered a mixture of trigonal crystals and pseudotrigonal triclinic crystals-with the two lattices closely related. In order to resolve that polymorphism ambiguity, we have written and described here a series of Unix shell scripts called CoALLA (crystal polymorph and ligand likelihood-based assignment). The CoALLA scripts are written in Unix shell and use autoPROC for data processing, CCP4-Dimple/REFMAC5 and BUSTER for refinement, and RHOFIT for ligand docking. The choice of the polymorph is effected by carrying out (in each of the known polymorphs) the tasks of diffraction data indexing, integration, scaling, and structural refinement. The most likely polymorph is then chosen as the one with the best structure refinement Rfree statistic. The CoALLA scripts further implement a likelihood-based ligand assignment strategy, starting with macromolecular refinement and automated water addition, followed by removal of the water molecules that appear to be fitting ligand density, and a final round of refinement after random perturbation of the refined macromolecular model, in order to obtain unbiased difference density maps for automated ligand placement. We illustrate the use of CoALLA to discriminate between H3 and P1 crystals used for an FBLD effort to find fragments binding to the catalytic domain of Chaetomium thermophilum UGGT.

Interactive Lattice and Process-Stress Responses in the Sub-7 nm Germanium-Based Three-Dimensional Transistor Architecture of FinFET and Nanowire GAAFET

The comprehensive layout-dependence lattice and process-stress variations and induced mobility gain in sub-7 nm germanium (Ge)-based Fin-type field-effect transistors (FinFETs) and gate-all-around (GAA) nanowire (NW)-type FETs are investigated through process-oriented stress simulation with lattice generated from strain-relaxed buffer (SRB) and source-drain (S-D) region. Analysis results reveal that the local lattice stressors mentioned above are the dominant stress resources in sub-7 nm FinFET and GAA transistor architectures. For FinFET architecture, the mobility performance is highly linearly proportional to the S-D length, and 49.01% and 105.96% gains are observed when S-D lengths of 5 and 50 nm are designed, respectively. To achieve simultaneous maximum integration density and effective performance enhancement of the three-dimensional transistor of concern, the design roles of narrow stacked pitch and channel length are explored. The maximum mobility enhancements are determined to be 231.89% and 288.90% for the Ge n- and p-type GAAFET analyzed herein, respectively.

Surface coating by mechanofusion modulates bulk charging pathways and battery performance of Ni-rich layered cathodes

Ni-rich layered oxides as high-capacity battery cathodes suffer from degradation at high voltages. We utilize a dry surface modification method, mechanofusion (MF), to achieve enhanced battery stability. The simplicity, high yield, and flexibility make it cost-effective and highly attractive for processing at the industrial scale. The underlying mechanisms responsible for performance improvement are unveiled by a systematic study combining multiple probes, e.g., 3D nano-tomography, spectroscopic imaging, in situ synchrotron diffraction, and finite element analysis (FEA). MF affects the bulk crystallography by introducing partially disordered structure, microstrain, and local lattice variation. Furthermore, the crack initiation and propagation pattern during delithiation are regulated and the overall mechanical fracture is reduced after such surface coating. We validate that MF can alter the bulk charging pathways. Such a synergic effect between surface modification and bulk charge distribution is fundamentally important for designing next-generation battery cathode materials.

Correlation between grain boundary coating and chemomechanics in Ni-rich layered Li cathodes

Ni-rich NCM, which has high discharge capacity, is attracting worldwide attention as a cathode material for lithium–ion batteries. However, during cycling, anisotropic lattice variation occurs and the structure becomes unstable, which causes problems in both electrochemical performance and stability. Herein, grain boundary Li3PO4 coating was applied via drop-wise coating to suppress the microcracks occurring between primary powder particles during cycling. A study combining experiments and calculations was conducted to allow systematic and deep understanding of the grain boundary coating mechanism between primary particles. As a result of the experiment, Ni-rich Ni0.88Co0.08Mn0.04O2 coated with grain boundary Li3PO4 coating (PC88_P1) showed better electrochemical performance than uncoated Ni-rich Ni0.88Co0.08Mn0.04O2 (PC88). In addition, SEM−EDS confirmed that the phosphate material was present both on the surface of the bulk particles, and inside the cross-section of the treated PC88_P1, resulting in the suppression of intergranular microcracks. This was theoretically elucidated by the intriguing “suspension bridge” concept using first principles calculations. Our systematic understanding of grain boundary Li3PO4 coating provides insight into facile strategies that apply to advanced cathodes for the LIB with long-term cycling stability.

Investigation of Boron Nitro Silicone Band Modulation Using the Tight-Binding Method

Boron Nitro silicon (Si2BN), as a 2D material, is used in a wide variety of applications due to its outstanding electrical properties. The electrical parameters of Si2BN need to be defined and engineered precisely to improve the device performance. This paper investigates the band structure and effective parameters of Si2BN using the tight binding approach. The unit cell including 4 atoms is considered for monolayer structure and the Schrodinger equation is calculated to obtain the energy levels. The effect of hopping energy on Si2BN band structure is also studied considering the conduction and valence bands. It is demonstrated that the distance between conduction and valance bands can be modified using the effect of lattice constant variation. The obtained results show that the nature of matter changes with fluctuating hopping energy of Si2BN. Alteration of the material properties can be explained in the form of applied perpendicular electric field to the Si2BN surface or strain and stress effects. The overlap energy variation in the form of band gap modulation is also explored and it is concluded that the band gap is decreased by strengthening of Silicon–Boron interaction. This research emphasized that obtained results are now suitable for being employed in different applications of nanoelectronics.

Magnetoelastic coupling induced magnetocaloric property variations in Ni-doped (Mn, Fe)2(P, Si) alloys

This study investigated MnFe0.95-xNixP0.5-ySi0.5+y (0.01 ≤ x ≤ 0.16, −0.05 ≤ y ≤ 0.1) alloys prepared by arc melting. The alloys were crystallized in a typical Fe2P-type hexagonal main phase. They exhibited strong coupling between lattice variation and magnetic transition, which is the major factor in the large magnetocaloric properties. The effects of coupling were observed from two perspectives: Fe-Ni substitution for transition temperature tuning and P/Si ratio for reducing the amount of expensive P alloy. For the Fe - Ni substitution, the transition temperature decreased by about 7.8 K per 0.01 Ni contents (x). In the case of the P/Si ratio control, a secondary phase was generated based on the increase in Si content. The alloys showed maximum magnetic entropy change (∆SMmax) ranging from 8.65 to 17.22 J kg−1 K−1 for the applied magnetic field 2 T in the temperature range from 214 K to 335 K. For the MnFe0.91Ni0.04P0.45Si0.55 alloy with a low P/Si ratio, the ∆SMmax was 15.32 J kg−1 K−1 for the applied magnetic field 2 T at 304 K close to room temperature. This demonstrates that the alloys with large magnetocaloric properties in this research are competitive to other known magnetic refrigeration materials.

Effect of yttria on thermal transport and vibrational modes in yttria-stabilized hafnia

Low thermal conductivity plays an essential role in application relevant to thermal energy conversion and management. In this paper, we utilize molecular dynamics to investigate the thermal transport and lattice variation modes in yttria-stabilized hafnia, which only contains binary oxides of Y2O3 and HfO2. It is found that the thermal conductivity κ of yttria-stabilized hafnia decreases significantly with the increase of doping ratio of Y2O3, and then reaches a limiting value (∼2.1 W m−1K−1), because of the strong phonon scattering of oxygen vacancies. Importantly, a glass-like thermal conductivity κ is achieved in yttria-stabilized hafnia samples when the content of Y2O3 exceeds 15 mol%. By decomposing the phonon vibrational modes, we find that most of the heat is transported by diffusive modes. As a result, the κ exhibits a glass-like feature in yttria-stabilized hafnia samples with high content of Y2O3. Notably, the κ of yttria-stabilized hafnia is much lower than those of classical functional ceramics materials. The insight into the κ in yttria-stabilized hafnia system is beneficial for understanding and reducing the κ of materials through defect engineering. Despite its simple composition, yttria-stabilized hafnia with different doping ratios demonstrates unexpected high scattering rate of phonon vibration density states, which is confirmed by the diffused wavevector-frequency dispersion. Eigenvector periodicity and phonon participation ratio of phonon have been visualized to capture the distribution of phonon modes in yttria-stabilized hafnia with various dopant. This work investigates into the details of phonon vibrational modes in yttria-stabilized hafnia, which would be valuable for conducting experiments to acquire low thermal conductivity materials in laboratory.