Computational Materials Science最新文献_第3页

Investigation on damage mechanism and optimization strategy of the LiCoO2 composite cathode in All-Solid-State Lithium Battery

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113610

Zhipeng Chen, Shuaipeng Shang, Yongjun Lu, Xinlei Cao, Xu Song, Fenghui Wang

{"title":"Investigation on damage mechanism and optimization strategy of the LiCoO2 composite cathode in All-Solid-State Lithium Battery","authors":"Zhipeng Chen, Shuaipeng Shang, Yongjun Lu, Xinlei Cao, Xu Song, Fenghui Wang","doi":"10.1016/j.commatsci.2024.113610","DOIUrl":"10.1016/j.commatsci.2024.113610","url":null,"abstract":"<div><div>Solid-state composite electrodes play a crucial role in all-solid-state lithium batteries (ASSLBs). However, strain mismatch between the active material (AM) and matrix volume changes during discharge/charge cycles induce diffusion-induced stresses, resulting in the degradation of the solid composite cathode. In this study, we develop a particle-level geometric model to investigate the damage evolution in the solid electrolyte (SE) caused by ion/electron migration in the SE matrix, material transfer in the active particles, the interaction between the SE matrix and active particles, and the local current density at the SE/AM interface. We simulate the effect of mechanical damage on the electrochemical properties by coupling the damage variables and the ionic conductivity of the SE matrix. Our research results indicate that at higher discharge rates, the capacity decline caused by mechanical damage worsens. Furthermore, an increase in the volume ratio of active particles leads to additional damage in this model. Therefore, while maintaining an appropriate volume ratio, we propose a larger particle LS (larger particle near separator) dual-gradient near the separator, which will increase the discharge capacity by 8.5% at a discharge rate of 2C.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113610"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The influence of Al concentration on the structural stability, electronic and optical properties of InN semiconductor from first-principles study

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113638

Yong Pan, Jiaxin Zhu

{"title":"The influence of Al concentration on the structural stability, electronic and optical properties of InN semiconductor from first-principles study","authors":"Yong Pan, Jiaxin Zhu","doi":"10.1016/j.commatsci.2024.113638","DOIUrl":"10.1016/j.commatsci.2024.113638","url":null,"abstract":"<div><div>Although InN is a promising semiconductor material because of the narrow band gap and high electronic mobility capacity, the influence of Al-doped concentration on the structural, electronic and optical properties of InN semiconductor is unclear. To improve the electronic and optical properties of InN semiconductor, here, we apply the first-principles method to study the influence of Al-doped concentration on the structural stability, electronic and optical properties of InN semiconductor. The calculated result shows that these Al-doped InN semiconductors are thermodynamic stability due to the negative doped formation energy. Here, the thermodynamic stability of the Al-doped InN becomes weak with increasing Al-doped concentration. In particular, three Al-doped InN nitrides are dynamical stability based on the analysis of phonon dispersion. Furthermore, it is found that the calculated band gap of the Al-doped InN is bigger than the parent InN because the additive Al results in band separation between the N-2<em>p</em> state and In-5<em>p</em> state near the Fermi level (<em>E<sub>F</sub></em>). Compared to the parent InN, the additive Al results in adsorption peak migration from the ultraviolet region to the visible light region. In addition, the Al-doping is beneficial to improve the storage optical properties of InN compared to the parent InN. Therefore, we believe that the metal Al can improve the electronic and optical properties of InN semiconductor.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113638"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A surrogate multiscale model for the design of high entropy alloys

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113565

David Gonzalez, Eugene Pavlov, Stefano Valvano , Angelo Maligno

{"title":"A surrogate multiscale model for the design of high entropy alloys","authors":"David Gonzalez, Eugene Pavlov, Stefano Valvano , Angelo Maligno","doi":"10.1016/j.commatsci.2024.113565","DOIUrl":"10.1016/j.commatsci.2024.113565","url":null,"abstract":"<div><div>We propose a multi-scale physically-based model, for estimating the mechanical properties of a multicomponent alloy by statistically bridging the atomistic (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>9</mn></mrow></msup><mtext>–</mtext><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>7</mn></mrow></msup><mspace></mspace><mtext>m</mtext></mrow></math></span>), dislocation (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>8</mn></mrow></msup><mtext>–</mtext><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>6</mn></mrow></msup><mspace></mspace><mtext>m</mtext></mrow></math></span>) and macro (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>6</mn></mrow></msup><mtext>–</mtext><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>3</mn></mrow></msup><mspace></mspace><mtext>m</mtext></mrow></math></span>) length scales. We propose a temperature and strain-rate dependent dislocation theory model in which the velocity of dislocations is controlled by the average distance between barriers for dislocation glide i.e. the mean free path. The mean free path depends on the estimated distance between lattice distortions employing an atomistic model, and on the evolving immobile dislocation density as calculated by a modified Kocks–Mecking model, in which the mobility of dislocations is determined by the material stacking fault energy. The calculated flow curves and dislocation densities show good agreement with experimental data. The model relies on physically-based equations and parameters coherent with the literature, without empirical parameters, thus holding potential to speed up the pre-design phase of High Entropy Alloys for aerospace and nuclear components.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113565"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Simulating trapping sites with accelerated random diffusion methods

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113656

X.W. Zhou

引用次数: 0

First-principles simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113637

Bruno Siberchicot, Romuald Béjaud

{"title":"First-principles simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats","authors":"Bruno Siberchicot, Romuald Béjaud","doi":"10.1016/j.commatsci.2024.113637","DOIUrl":"10.1016/j.commatsci.2024.113637","url":null,"abstract":"<div><div>The simulation examines the structural properties of molten lead, bismuth, and their eutectic from melting to boiling temperatures. The MLACS method (DFT + MLIP potentials) is applied for the first time on liquid metals. It makes it possible to carry out long molecular dynamics (1500 ps), giving access to accurate calculated thermodynamics quantities. The simulation of radial pair distribution and angular distribution functions evidence a continuous evolution in temperature for the three liquids. In both cases, the self-diffusion coefficient increases with a progressive decrease of the activation energy. It evidences two different tangents at the melting and boiling points.</div><div>Finally, we can use the fluctuation method to calculate the isobaric specific heat (<span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span>). <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> begins to decrease rapidly with temperature from the melting point, in line with numerous existing measurements. Above a certain temperature, <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> remains constant for the eutectic or increases again for pure metals.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113637"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Impact of the helicoidal geometry on the magnetic properties of permalloy nanowires for spintronic applications

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113628

Piero Terruzzi , Eduardo Saavedra , Juan Escrig

{"title":"Impact of the helicoidal geometry on the magnetic properties of permalloy nanowires for spintronic applications","authors":"Piero Terruzzi , Eduardo Saavedra , Juan Escrig","doi":"10.1016/j.commatsci.2024.113628","DOIUrl":"10.1016/j.commatsci.2024.113628","url":null,"abstract":"<div><div>This study investigates the static and dynamic magnetic properties of helically shaped permalloy nanowires through micromagnetic simulations. We performed comprehensive numerical analyses to simulate hysteresis curves under an externally applied magnetic field aligned along the z-axis, focusing on the impact of the helicoidal geometry on the magnetic reversal mechanism. Our results reveal that, under specific geometric conditions, magnetization reverses through three distinct mechanisms. In Region I, vortex-type domain walls with varying chirality propagate at the top and bottom of the nanowire. In Region II, these walls exhibit uniform chirality at both ends, while in Region III, vertical vortices dominate. Additionally, we examined the dynamic susceptibility of the nanowires in the frequency range of 0–20 GHz. We found that varying the degree of helicoidal geometry influences both the position and the number of resonance peaks. Beyond these fundamental insights, our study highlights the potential applications of helically shaped nanowires in advanced magnetic sensing, data storage, and nanoscale spintronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113628"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Machine learning-accelerated molecular dynamics calculations for investigating the thermal modulation by ferroelectric domain wall in KTN single crystals

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2025.113674

Shun Li , Lantao Fang , Tao Liu , Xuping Wang , Bing Liu , Yuanyuan Zhang , Xianshun Lv , Lei Wei

{"title":"Machine learning-accelerated molecular dynamics calculations for investigating the thermal modulation by ferroelectric domain wall in KTN single crystals","authors":"Shun Li , Lantao Fang , Tao Liu , Xuping Wang , Bing Liu , Yuanyuan Zhang , Xianshun Lv , Lei Wei","doi":"10.1016/j.commatsci.2025.113674","DOIUrl":"10.1016/j.commatsci.2025.113674","url":null,"abstract":"<div><div>Ferroelectric perovskite materials, containing ferroelectric domain configurations, are promising thermal switching candidates in thermal management due to their fast response and efficient heat flow control. However, most of ferroelectric materials possess fixed or narrow Curie temperature range. In present study, the thermal-switching characteristics of ferroelectric potassium tantalate niobate (KTN) crystals, in which the Curie temperature can be adjusted by Ta/Nb ratio, are investigated by Machine Learning-Accelerated Molecular Dynamics calculations. Results show that temperature is an effective way to modulate thermal transport behavior. For 180°- and 90° DW, maximum thermal switching ratio are obtained at 300 K, with 1.80 and 1.89, respectively. Further modulation of thermal by the density of DWs strengthen the thermal switching effect. After introducing nine DWs in our calculation model, thermal switch ratio can be modulated to 2.19 and 2.29 for 180°- and 90° DWs configurations, respectively. Phonon anharmonicity investigation demonstrates that the decrease of phonon relaxation time of low frequency phonons (0–15 THz) are responsible for the difference of thermal conductivity between mono- and multidomain walls configuration. Large thermal switching ratio and flexible regulation of Curie temperature provide ferroelectric KTN crystal a broad application prospect in the field of intelligent thermal management.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113674"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The magnetism of two-dimensional non-magnetic borides Mo2B2 induced by doping and adsorption

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2025.113680

Honghai Zhang, Dongni Wu, Yangfang Liao, Jing Xie

{"title":"The magnetism of two-dimensional non-magnetic borides Mo2B2 induced by doping and adsorption","authors":"Honghai Zhang, Dongni Wu, Yangfang Liao, Jing Xie","doi":"10.1016/j.commatsci.2025.113680","DOIUrl":"10.1016/j.commatsci.2025.113680","url":null,"abstract":"<div><div>To explore the magnetic properties of two-dimensional non-magnetic borides Mo<sub>2</sub>B<sub>2</sub> and expand their applications in the field of spintronics, we investigate, based on first-principles calculations, the electronic structures and magnetic properties of Mo<sub>2</sub>B<sub>2</sub> monolayers doped and adsorbed with transition metal (TM = V, Cr, Mn, Fe, Co, Ni) atoms. The results show that both TM-doped and TM-adsorbed Mo<sub>2</sub>B<sub>2</sub> monolayers retain metallic properties. Specifically, the Cr-, Mn-, and Fe-doped Mo<sub>2</sub>B<sub>2</sub> monolayers exhibit ferromagnetism, with magnetic moments of 1.35 μB, 1.92 μB, and 0.97 μB, respectively. Similarly, when Cr, Mn, Fe, and Co atoms are adsorbed onto the Mo<sub>2</sub>B<sub>2</sub> monolayer, these systems also display spin polarization, with magnetic moments of 2.37 μB, 1.70 μB, 1.81 μB, and 1.37 μB, respectively. The ferromagnetism primarily originates from the exchange splitting of the <em>d</em>-orbit of these transition metal atoms. The adsorption of TM atoms on Mo<sub>2</sub>B<sub>2</sub> monolayer can induce stronger magnetism than doping. Finally, the positive magnetic anisotropy energies (MAE) of Cr/Mn/Fe-doped and Cr/Mn-adsorbed Mo<sub>2</sub>B<sub>2</sub> monolayers indicate in-plane magnetization direction, while the negative MAE of Fe and Co atoms adsorbed on Mo<sub>2</sub>B<sub>2</sub> monolayers demonstrate that the magnetization direction tends to be perpendicular to the plane. The MAE of Mn- and Fe-doped Mo<sub>2</sub>B<sub>2</sub> monolayers have relatively high values of 7130 μeV and 7990 μeV. Our study provides valuable guidance for experimental work.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113680"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mixing the transition metals in transition metal diborides

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113646

Xiaochuan Tang , Gregory B. Thompson , Christopher R. Weinberger

引用次数: 0

On the effect of elastic anisotropy and polarizability on solute segregation at low-angle grain boundaries

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2025-02-05 DOI: 10.1016/j.commatsci.2024.113642

Joé Petrazoller, Julien Guénolé, Stéphane Berbenni, Thiebaud Richeton

{"title":"On the effect of elastic anisotropy and polarizability on solute segregation at low-angle grain boundaries","authors":"Joé Petrazoller, Julien Guénolé, Stéphane Berbenni, Thiebaud Richeton","doi":"10.1016/j.commatsci.2024.113642","DOIUrl":"10.1016/j.commatsci.2024.113642","url":null,"abstract":"<div><div>Solute segregation towards grain boundaries is investigated by modeling solute atoms as elastic dipoles interacting with the strain fields of symmetric tilt low-angle grain boundaries (LAGBs). Elastic dipoles are determined using molecular statics (MS) considering both the permanent second-rank tensor and the fourth-rank polarizability tensor, which is needed to capture the elastic dipole dependence on external strain. For cubic lattices, the latter tensors are related to size and modulus effects, respectively. The strain fields of LAGBs are evaluated either through MS or by considering arrays of edge dislocations within the framework of linear isotropic elasticity or heterogeneous anisotropic elasticity using the Stroh formalism. The interaction energies arising from the coupling between elastic dipoles and LAGB strain fields are compared to segregation energies computed on a site-by-site basis using MS. These comparisons are made for three LAGBs and two cubic systems (Cu and Ag) with solute atoms in substitution (Ag and Ni, respectively). The results underscore the critical role of anisotropic elasticity in accurately modeling solute segregation. Notably, variations in behavior between grain boundaries having a same tilt angle are only captured when anisotropic elasticity is considered. Furthermore, despite the inherent limitations in addressing non-linear effects at defect cores, the elastic dipole approximation proves to be an effective method for approximating segregation energy spectra in LAGBs obtained through atomistic simulations. Lastly, the estimation of overall solute concentration at grain boundaries highlights the prominent influence of the modulus effect.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113642"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0