MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)最新文献_第5页

A Confirmation with the Limited Difference of Vacuum Impregnated Chitosan Coatings with Different Molecular Weights on Quality Retention of Refrigerated Carp Fillets 不同分子量真空浸渍壳聚糖膜对冷藏鲤鱼鱼片品质保持性有限差异的验证

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2020-01-01 DOI: 10.2139/ssrn.3911165

Dawei Yu, Wenyu Zhao, Q. Jiang, W. Xia

引用次数: 0

Indoor Tvoc Assessment: Case Study of Akure, Ondo State, Nigeria 室内挥发性有机化合物评估:尼日利亚翁多州阿库雷案例研究

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2019-07-23 DOI: 10.2139/ssrn.3659320

F. Abulude

引用次数: 0

An Answer to the Structure of Carbon Cluster in Low-Temperature Aged Ferritic Low-Carbon Steel 低温时效铁素体低碳钢碳团簇结构的解答

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2019-05-17 DOI: 10.2139/ssrn.3389484

T. Maeda, Y. Kawahara, K. Kinoshita, H. Sawada, J. Takahashi, K. Kaneko

引用次数: 0

Gold-Catalyzed Organometallic Cross-Coupling 金催化有机金属交叉偶联

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2019-04-02 DOI: 10.2139/ssrn.3364404

Kai Liu, Nian Li, Yunyun Ning, Chengjian Zhu, Jin Xie

引用次数: 0

EBSD Analysis of Grain-Refinement Mechanisms Operating During Equal-Channel Angular Pressing of Commercial-Purity Titanium 商品纯钛等通道角压晶粒细化机理的EBSD分析

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2019-03-23 DOI: 10.2139/ssrn.3358872

G. Dyakonov, S. Mironov, I. Semenova, R. Valiev, S. Semiatin

引用次数: 43

First Principles Study of the Interfaces Between Tungsten and Transition Metal Carbides: Structures, Energetic and Light Elements Trapping 钨与过渡金属碳化物界面的第一性原理研究:结构、高能和轻元素捕获

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2019-03-23 DOI: 10.2139/ssrn.3358869

Xuebang Wu, X. Zhang, Z.M. Xie, Xiang-yan Li, C. R. Miranda, C. Liu

{"title":"First Principles Study of the Interfaces Between Tungsten and Transition Metal Carbides: Structures, Energetic and Light Elements Trapping","authors":"Xuebang Wu, X. Zhang, Z.M. Xie, Xiang-yan Li, C. R. Miranda, C. Liu","doi":"10.2139/ssrn.3358869","DOIUrl":"https://doi.org/10.2139/ssrn.3358869","url":null,"abstract":"The fundamental understanding of the structure and energetic properties of interfaces is crucial in materials design and lifetime predictions. In this work, we have performed systematic first-principles calculations to study the stability of the interfaces between tungsten (W) and transition metal carbides (TMC=ZrC, TiC, TaC, HfC, MoC and VC) and predict the trapping of light element impurities (H, He, Li, Be, B, C, N, O, S and P). For all the systems, the coherent W(100)-TMC(100) interfaces have a better stability with lower interface energies than the semi-coherent W(110)-TMC(100) ones. The electronic structure analysis show a strong covalent bonding between the interfacial W and C atoms. The interface and the C vacancy both behave as strong traps to H, He and other light elements, and the interface cohesion is strongly decreased in the presence of impurities. The detrapping energies for H and He at the interface are about 1.14 eV and 2.26 eV, respectively. However, the migration energy barrier of H and He along the interface is less than 0.35 eV, implying that the interface could act as a rapid diffusion path for H and He once they are trapped. The present results provide a consistent explanation for recent experimental phenomena of the interface structure and the H isotope retention in W-ZrC, W-TiC and W-TaC materials under irradiation and further recommend that a multi-scale interface structure may be a good choice for future W-based materials to synergistically enhance the overall performance as plasma facing materials.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"231 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80255325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum Intelligence 量子智能

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2019-02-11 DOI: 10.2139/ssrn.3332156

Sumit Gautam, PhD

{"title":"Quantum Intelligence","authors":"Sumit Gautam, PhD","doi":"10.2139/ssrn.3332156","DOIUrl":"https://doi.org/10.2139/ssrn.3332156","url":null,"abstract":"Artificial intelligence has become promising and fast evolving technology now days. Machine learning and deep learning solutions have become prevalent and become feasible for solving complex problems with higher precision in lesser time which was not possible earlier. Computational power of classic computational machine is approaching to its maturity. Newer artificial neural network based solutions require higher computational power to train the system in shorter time. Quantum mechanics and information theory based quantum information systems & quantum computer have become promising choice. These quantum computers are feasible to solve specific problems which were not possible with classic computers. Artificial intelligence and quantum computing are becoming complimentary to each other and helping each other in evolution. Many of quantum computing problems such as de-coherence can be solved by artificial neural network assisted error correction code. Similarly quantum neural network, quantum algorithms are helping artificial intelligence for solving specific problems. This paper is focusing on concepts of artificial intelligence, quantum computing and current problems in quantum computing.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85361697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Discretized Peierls-Nabarro Model: Its Application to Peierls Stresses of Dislocations in a Variety of Crystals 离散化的Peierls- nabarro模型:在多种晶体位错的Peierls应力中的应用

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2018-12-31 DOI: 10.2139/ssrn.3308468

K. Edagawa, Y. Kamimura, A. Iskandarov, Y. Umeno, S. Takeuchi

{"title":"A Discretized Peierls-Nabarro Model: Its Application to Peierls Stresses of Dislocations in a Variety of Crystals","authors":"K. Edagawa, Y. Kamimura, A. Iskandarov, Y. Umeno, S. Takeuchi","doi":"10.2139/ssrn.3308468","DOIUrl":"https://doi.org/10.2139/ssrn.3308468","url":null,"abstract":"We have computed Peierls stresses of dislocations in a variety of crystals by applying a new discretized Peierls-Nabarro model (D-PN model) of the dislocation using the calculated ab-initio γ-surface. In the D-PN model, the disregistry distribution of atomic-row pairs facing at the glide plane is determined by the balance between the restoring stress due to the disregistry and the internal stress by an array of small dislocations placed at every intermediate position of atomic-row pairs, instead of continuous distribution of infinitesimal dislocations in the original PN model. Peierls stresses have been obtained by applying the shear stress to the model under which the structure is allowed to relax. The calculated Peierls stresses are largely reduced compared with those previously obtained by the original PN model (Y. Kamimura et al., Acta Mater. 148 (2018) 355-362), although the dislocation widths of the two models are almost the same. They have a good correlation with those experimentally estimated by Y. Kamimura et al. (Acta Mater. 61 (2013) 294-306) except for some very soft crystals, though the calculated Peierls stresses are generally still larger than those of experiments by a few factor.","PeriodicalId":18279,"journal":{"name":"MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic)","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89696721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Longest C─C Single Bond among Neutral Hydrocarbons with a Bond Length beyond 1.8 Å 键长超过1.8的中性烃中最长的C─C单键Å

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2018-01-01 DOI: 10.2139/ssrn.3155513

Yusuke Ishigaki, Takuya Shimajiri, T. Takeda, Ryo Katoono, Takanori Suzuki

引用次数: 0

Green Synthesis of Some Novel Dioxolane Compounds from Indonesian Essential Oils as Potential Biogreases 从印尼精油中绿色合成一些新型二恶烷类化合物作为潜在的生物油脂

MatSciRN: Computational Studies of Inorganic & Organic Materials (Topic) Pub Date : 2017-03-17 DOI: 10.1063/1.4978154

T. Wahyuningsih, Y. S. Kurniawan

引用次数: 10