Computational Materials Science最新文献_第6页

Interstitals as non-radiative recombination centers for all-inorganic halide perovskites 作为全无机卤化物过氧化物非辐射重组中心的间隙物

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-24 DOI: 10.1016/j.commatsci.2024.113384

引用次数: 0

A unified thermodynamic modeling approach for amorphous shape memory polymers 非晶形状记忆聚合物的统一热力学建模方法

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-24 DOI: 10.1016/j.commatsci.2024.113373

{"title":"A unified thermodynamic modeling approach for amorphous shape memory polymers","authors":"","doi":"10.1016/j.commatsci.2024.113373","DOIUrl":"10.1016/j.commatsci.2024.113373","url":null,"abstract":"<div><div>The programming of shape memory polymers (SMPs) for use in large-scale space structures and implantable medical devices is a process that is currently time-consuming, labor-intensive, and energy-intensive, particularly when carried out at high temperatures. Fortunately, SMPs can usually be induced to produce shape memory effects not only at high temperatures but also at low temperatures, which makes them a hotspot in the fields of biology, medicine, aerospace, etc. However, few studies clearly present a unified method for modeling the shape memory characteristics across disparate programming temperatures. In the paper, we develop a unified thermodynamic modeling approach for SMPs. The free energy is decomposed into a rubbery part and a glassy part with the introduction of the phenomenological theory. Consequently, the complex structure and stress relaxation mechanisms undergo significant simplification and innovation. The fully thermomechanically coupled constitutive equations are derived from the second law of thermodynamics. Subsequently, the constitutive model is employed to reproduce the shape memory effect (SME) under both high-temperature programming and low-temperature programming. The model findings are effectively compared with the thermo-mechanical experiments, resulting in a good agreement.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314590","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}

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A mesoscopic computer model for reinforcement in filled and strain-crystallizing elastomer networks 填充和应变结晶弹性体网络加固的中观计算机模型

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-24 DOI: 10.1016/j.commatsci.2024.113374

{"title":"A mesoscopic computer model for reinforcement in filled and strain-crystallizing elastomer networks","authors":"","doi":"10.1016/j.commatsci.2024.113374","DOIUrl":"10.1016/j.commatsci.2024.113374","url":null,"abstract":"<div><div>To study reinforcement, particularly in Natural Rubber, a model developed for filled rubber is integrated into a model for elastomers which involves strain-induced crystallization (SIC). The combined model considers both the structures of strain-induced crystallites and the filler morphology in the rubber matrix. The focus here is on the investigation of 2D-networks. At small deformations, the Payne effect can be observed for model networks containing a fraction of filler larger than the percolation threshold. It is caused by breaking of filler-filler bonds. At larger deformations, the stress of both crystallizing and non-crystallizing model networks is amplified by the inclusion of filler. The effect is enhanced if the filler is finely dispersed. The combined model is extended by a critical free energy density for the rupture of model polymer chains. This rupture criterion determines whether the tensile strength and elongation at break of crystallizing or non-crystallizing networks are higher. Despite discrepancies for unfilled networks, the behavior of the tensile strength dependent on filler content approaches the experimental observations for finely dispersed filler.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0927025624005950/pdfft?md5=f4b02b8ee64d163924f86d41bab5c1fc&pid=1-s2.0-S0927025624005950-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314679","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}

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Heterogeneous single-cluster catalysts (Ni4, Fe4) supported on 2D materials (ZnO monolayer, graphene and borophene) for efficient hydrogen evolution reaction 以二维材料（单层氧化锌、石墨烯和硼吩）为支撑的异质单簇催化剂（Ni4、Fe4）用于高效氢气进化反应

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-23 DOI: 10.1016/j.commatsci.2024.113407

{"title":"Heterogeneous single-cluster catalysts (Ni4, Fe4) supported on 2D materials (ZnO monolayer, graphene and borophene) for efficient hydrogen evolution reaction","authors":"","doi":"10.1016/j.commatsci.2024.113407","DOIUrl":"10.1016/j.commatsci.2024.113407","url":null,"abstract":"<div><div>Catalysts based on non-noble and cost-effective metals are crucial for the hydrogen evolution reaction (HER) to obtain viable renewable energy in the form of hydrogen. ZnO monolayer (ZnO-m), graphene and borophene are 2D materials that have attracted much interest due to their intriguing honeycomb-like structures with various electronic properties (semiconducting, semimetallic and metallic). In this work, we employ density functional theory to systematically investigate and compare the HER activities of the above three 2D materials with Ni and Fe clusters adsorbed on top. Our results indicate that all model composites exhibit significantly enhanced catalytic activity toward HER. The Gibbs free energies of hydrogen adsorption (ΔG<sub>H</sub>) of Fe cluster@graphene and Fe cluster@ZnO-m were found to be 0.053 and 0.011 eV, respectively, which are close to the ideal value, suggesting that the catalytic activity is better than that of platinum. Water dissociation occurs for all studied composites with energy barriers close to zero. In addition, Fe cluster@borophene exhibited strong acidic HER activity with the widest pH range, and Ni cluster@graphene and Ni cluster@borophene showed excellent HER activity with the widest pH range and acid-alkali resistance. These insights provide important strategies for designing low-cost water-splitting catalysts with high HER activity.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312635","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

First-principles calculations on the effect of interstitial oxygen on structural, thermodynamic, and elastic properties of titanium-oxygen alloys 关于间隙氧对钛氧合金结构、热力学和弹性特性影响的第一性原理计算

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-23 DOI: 10.1016/j.commatsci.2024.113405

{"title":"First-principles calculations on the effect of interstitial oxygen on structural, thermodynamic, and elastic properties of titanium-oxygen alloys","authors":"","doi":"10.1016/j.commatsci.2024.113405","DOIUrl":"10.1016/j.commatsci.2024.113405","url":null,"abstract":"<div><div>Oxygen is one of the effective interstitial elements for enhancing the strength of titanium, but usually at the expense of ductility. However, recent studies have demonstrated that oxygen-containing titanium (Ti-O) alloys prepared by selective laser melting (SLM) process can achieve both high strength and good ductility, which contradicts the strength-ductility trade-off of conventional metals and alloys. Furthermore, the effect of interstitial site occupancy on the structural and mechanical properties of Ti-O alloys is still poorly understood, despite its critical role in optimizing mechanical properties. The objective of the present work was to clarify the intrinsic mechanism of strength and ductility enhancement of SLMed Ti-O alloys using first-principles calculations based on density functional theory (DFT). The effects of oxygen interstitial site occupancy on lattice parameters, thermodynamic stability, and elastic properties have been investigated. The results indicated that oxygen atoms tend to adopt a symmetrical configuration with titanium atoms, leading to lattice expansion due to short-range order forces. Moreover, our calculations suggested that under rapid solidification and cooling, the majority of oxygen atoms prefer the octahedral sites, while a few remain in the non-basal crowdion sites, thus promoting the formation of non-equilibrium martensitic (α’) phase. Further analysis using Pugh’s criterion showed that supercells containing oxygen in both octahedral and crowdion sites have superior ductility compared to those with exclusively octahedral occupancy. These results elucidate the relationship between interstitial oxygen site occupancy and mechanical properties of SLMed Ti-O alloys, suggesting that rapid solidification and cooling during SLM process favor unique oxygen distributions and enhanced mechanical properties.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312619","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

First-principles studying for quantum defects in cubic boron nitride 立方氮化硼量子缺陷的第一性原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-23 DOI: 10.1016/j.commatsci.2024.113388

{"title":"First-principles studying for quantum defects in cubic boron nitride","authors":"","doi":"10.1016/j.commatsci.2024.113388","DOIUrl":"10.1016/j.commatsci.2024.113388","url":null,"abstract":"<div><div>The quest for novel solid-state quantum bits (qubits) is pivotal in the development of next-generation quantum technologies. In this study, employing first-principles simulations based on density functional theory, we have scrutinized the quantum defect properties of four complex defects within cubic boron nitride (cBN) crystals; they are formed by a Boron vacancy and an adjacent impurity—where the impurity atom can be either an Oxygen substituting a Nitrogen, or a Carbon, Silicon, or Germanium substituting a Boron. We assess key qubit-related parameters including the zero-phonon line, zero-field splitting, and hyperfine interaction, and compare our findings with both experimental data and previous theoretical studies. Our results indicate that these defects exhibit significant promise as quantum bits, potentially surpassing the capabilities of the nitrogen–vacancy complex center in diamond, particularly in the context of quantum networks or bio-nanosensors that leverage telecom wavelength quantum emissions. Furthermore, we have conducted an analysis of the thermodynamic stability of these defects and proposed possible strategies to enhance their stability in experimental settings. The collective insights gained from this study pave the way for more adaptable strategies in the design and engineering of quantum bits in cBN for advanced quantum technologies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312634","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

Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals 非球形量子点中的激子-光学声子耦合：InP/ZnSe 纳米晶体的共振拉曼研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-23 DOI: 10.1016/j.commatsci.2024.113394

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Interplay between magnetism and short-range order in bcc Fe-V alloys 共晶铁-钒合金中磁性与短程有序之间的相互作用

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-23 DOI: 10.1016/j.commatsci.2024.113402

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First-principles study on intrinsic point defects properties in CaCu3Ti4O12 CaCu3Ti4O12 固有点缺陷特性的第一性原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-21 DOI: 10.1016/j.commatsci.2024.113364

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The role of interface trap charges in MoS2 thickness engineered TFET 界面陷阱电荷在 MoS2 厚度工程 TFET 中的作用

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-21 DOI: 10.1016/j.commatsci.2024.113386

{"title":"The role of interface trap charges in MoS2 thickness engineered TFET","authors":"","doi":"10.1016/j.commatsci.2024.113386","DOIUrl":"10.1016/j.commatsci.2024.113386","url":null,"abstract":"<div><div>The 2D molybdenum disulfide (MoS<sub>2</sub>) based short-channel FET has shown remarkable performance, and there is an increasing demand for research on the factors that affect the device characteristics. Although interface trap charges (ITCs) have been observed during various experimental studies on MoS<sub>2</sub>-oxide interfaces, it is still unclear how this is affecting device-level performance. To fill this gap, the present work focuses on the impact of ITCs in MoS<sub>2</sub> Thickness Engineered TFETs (MoS<sub>2</sub> TE-TFET) by considering both positive (donor) and negative (acceptor) types of ITCs at the MoS<sub>2</sub>-HfO<sub>2</sub> interface. The different ITC density ranges, such as N<sub>f</sub> = −4 × 10<sup>12</sup>cm<sup>−2</sup> to +4 × 10<sup>12</sup> cm<sup>−2</sup> and N<sub>f</sub> = −4 × 10<sup>11</sup>cm<sup>−2</sup> to +4 × 10<sup>11</sup>cm<sup>−2</sup> are considered to explore I<sub>ON</sub>, V<sub>th</sub>, I<sub>OFF</sub>, I<sub>ON</sub>/I<sub>OFF</sub>, transfer characteristics, energy band diagram, electric field, potential and maximum electron mobility device parameters. Additionally, a comparison of the I<sub>ON</sub>/I<sub>OFF</sub> ratio, V<sub>th</sub>, and electron mobility with existing literature is presented.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312613","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