Battery Materials Data Sheet

Total Page:16

File Type:pdf, Size:1020Kb

Battery Materials Data Sheet ADVANCED MATERIALS GROUP Battery Materials Battery Materials The Challenge MATERIAL OFFERINGS As diverse technologies emerge that push the boundaries of energy storage, a wide range of specialized battery chemistries are needed to meet the challenge. Few High Purity Metals companies have the capabilities to develop, customize and produce the materials n Ag, Be, Cu, Co, Fe, Li, etc. necessary for a wide variety of battery anode, cathode and electrolyte applications. Oxides n Silver Oxide, Ag O It can also prove difficult to locate a firm with the ability to scale laboratory sample 2 n Aluminum Oxide gamma, Al O -g sizes to full production quantities. 2 3 n Lanthanum Oxide, La2O3 n Lanthanum Carbonate, La2(CO3)3 n The Solution Lithium Oxide, Li2O n Materion Advanced Materials provides a broad variety of materials and key production Lithium Carbonate, Li2CO3 n capabilities to meet these challenges and help you bring the next breakthrough in Lithium Cobalt Oxide, LiCoO2 n Lithium Manganese Oxide, LiMn O inorganic battery material to market. 2 4 n Lithium Phosphate, Li PO n 3 4 Customized manufacturing: synthesis, processing & analysis n Manganese Oxide, MnO2 n Expertise to produce challenging, custom materials n Vanadium Oxide, V2O5 n Particle size, purity and packaging to meet most stringent requirements n Zirconium Oxide, ZrO2 n Reactive gas processing Fluorides n Ceramic manufacturing capabilites for PVD materials n Aluminum Fluoride, AlF3 n Air and moisture sensitive material manufacturing & processing n Copper Fluoride, CuF2 n Scaling processes from R&D samples to full production quantities n Iron Fluoride, FeF2 and FeF3 n n Comprehensive chemical & physical characterization Lithium Fluoride, LiF n • Xray Diffraction Nickel Fluoride, NiF2 • ICP-OES/ICP-MS/AA/GDMS spectroscopies Sulfides n • O, N, C, S Combustion Analysis Arsenic Sulfide, As2S3 and As2S5 n • BET Surface Area Cobalt Sulfide, CoS2 n Copper Sulfide, CuS and Cu S • Laser Diffraction Particle Size Analysis 2 n Iron Sulfide, FeS • Ion Selective Electrode 2 n Nickel Sulfide, NiS • TGA/DTA 2 n Titanium Sulfide, TiS • Wet Chemical Analyses 2 MARKETS/APPLICATIONS BENEFITS n High reliability medical batteries n n Customized materials & particle size Military/defense n n Batch to batch consistency Aerospace n n Highly reliable products Large capacity storage n Primary / Secondary lithium ion n Specialized packaging n Conversion n Manufactured to most stringent n Solid state electrolytes material requirements ADVANCED MATERIALS GROUP 2978 Main Street Europe: +441 488.686056 Buffalo, NY 14214 USA Asia: +65 6559.4450 Phone: +1 800.327.1355 MATERION CORPORATION [email protected] www.materion.com www.materion.com/advancedmaterials MATERION ADVANCED MATERIALS GROUP is a global supplier of specialty materials and services. Our offerings include precious & non-precious thin film deposition materials, inorganic chemicals and microelectronic packaging products. In addition, we have related services to meet our customers’ requirements for precision parts cleaning, precious and valuable metal reclamation and R&D. We support diverse industries including LED, semiconductor, data storage, solar energy, battery, medical, precision optics and large area glass coating...
Recommended publications
  • Safety Data Sheet
    SAFETY DATA SHEET SECTION 1: Identification of the substance/mixture and of the company/undertaking 1.1. Product identifier Name of the substance Lithium oxide (Li2O) Identification number 235-019-5 (EC number) Synonyms Lithium oxide (Li2O) * Dilithium oxide * LITHIUM OXIDE Document number 1LW Materion Code 1LW Issue date 30-September-2013 Version number 04 Revision date 11-January-2018 Supersedes date 14-July-2015 1.2. Relevant identified uses of the substance or mixture and uses advised against Identified uses Not available. Uses advised against None known. 1.3. Details of the supplier of the safety data sheet Supplier Company name Materion Advanced Chemicals Inc. Address 407 N. 13th Street 1316 W. St. Paul Avenue Milwaukee, WI 53233 United States Division Milwaukee Telephone 414.212.0257 e-mail [email protected] Contact person Noreen Atkinson 1.4. Emergency telephone number SECTION 2: Hazards identification 2.1. Classification of the substance or mixture The substance has been assessed and/or tested for its physical, health and environmental hazards and the following classification applies. Classification according to Regulation (EC) No 1272/2008 as amended Health hazards Skin corrosion/irritation Category 1B H314 - Causes severe skin burns and eye damage. Serious eye damage/eye irritation Category 1 Hazard summary Causes serious eye damage. 2.2. Label elements Label according to Regulation (EC) No. 1272/2008 as amended Contains: Lithium oxide Hazard pictograms None. Signal word None. Hazard statements H314 Causes severe skin burns and eye damage. Precautionary statements Prevention P280 Wear eye protection/face protection. Response P301 + P330 + P331 IF SWALLOWED: rinse mouth.
    [Show full text]
  • Ionic Compound Ratios Time: 1 -2 Class Periods
    Collisions Lesson Plan Ionic Compound Ratios Time: 1 -2 class periods Lesson Description In this lesson, students will use Collisions to explore the formation of ionic compounds and compound ratios. Key Essential Questions 1. What makes up an ionic compound? 2. Are ionic compounds found in common ratios? Learning Outcomes Students will be able to determine the ionic compound ratio of an ionic compound. Prior Student Knowledge Expected Cations are postiviely charged ions and anions are negatively charged ions. Lesson Materials • Individual student access to Collisions on tablet, Chromebook, or computer. • Projector / display of teacher screen • Accompanying student resources (attached) Standards Alignment NGSS Alignment Science & Enginnering Practices Disciplinary Core Ideas Crosscutting Concepts • Developing and using • HS-PS-12. Construct and • Structure and Function models revise an explanation for the • Construcing explanations outcome of a simple chemical and designing solutions rection based on the outermost electron states of atoms, trends int he periodic table, and knowl- edge of the partterns of chemi- cal properties. www.playmadagames.com ©2018 PlayMada Games LLC. All rights reserved. 1 PART 1: Explore (15 minutes) Summary This is an inquiry-driven activity where students will complete the first few levels of the Collisions Ionic Bonding game to become introduced to the concept of ionic bonding and compound ratios. Activity 1. Direct students to log into Collisions with their individual username and password. 2. Students should enter the Ionic Bonding game and play Levels 1-6 levels. 3. Have your students answer the following questions during gameplay: 1. What combination of ions did you use to successfully match a target? 2.
    [Show full text]
  • A Study of Lithium Precursors on Nanoparticle Quality
    Electronic Supplementary Material (ESI) for Nanoscale. This journal is © The Royal Society of Chemistry 2021 Electronic Supplementary Information Elucidating the role of precursors in synthesizing single crystalline lithium niobate nanomaterials: A study of lithium precursors on nanoparticle quality Rana Faryad Ali, Byron D. Gates* Department of Chemistry and 4D LABS, Simon Fraser University, 8888 University Drive Burnaby, BC, V5A 1S6, Canada * E-mail: [email protected] This work was supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERC; Grant No. RGPIN-2020-06522), and through the Collaborative Health Research Projects (CHRP) Partnership Program supported in part by the Canadian Institutes of Health Research (Grant No. 134742) and the Natural Science Engineering Research Council of Canada (Grant No. CHRP 462260), the Canada Research Chairs Program (B.D. Gates, Grant No. 950-215846), CMC Microsystems (MNT Grant No. 6345), and a Graduate Fellowship (Rana Faryad Ali) from Simon Fraser University. This work made use of 4D LABS (www.4dlabs.com) and the Center for Soft Materials shared facilities supported by the Canada Foundation for Innovation (CFI), British Columbia Knowledge Development Fund (BCKDF), Western Economic Diversification Canada, and Simon Fraser University. S1 Experimental Materials and supplies All chemicals were of analytical grade and were used as received without further purification. Niobium ethoxide [Nb(OC2H5)5, >90%] was obtained from Gelest Inc., and benzyl alcohol (C7H7OH, 99%) and triethylamine [N(C2H5)3, 99.0%] were purchased from Acros Organics and Anachemia, respectively. Lithium chloride (LiCl, ~99.0%) was obtained from BDH Chemicals, and lithium bromide (LiBr, ≥99.0%), lithium fluoride (LiF, ~99.9%), and lithium iodide (LiI, 99.0%) were purchased from Sigma Aldrich.
    [Show full text]
  • S41467-020-19206-W.Pdf
    ARTICLE https://doi.org/10.1038/s41467-020-19206-w OPEN Unravelling the room-temperature atomic structure and growth kinetics of lithium metal Chao Liang 1, Xun Zhang1, Shuixin Xia1, Zeyu Wang1, Jiayi Wu1, Biao Yuan 1, Xin Luo1, Weiyan Liu1, ✉ Wei Liu 1 &YiYu 1 Alkali metals are widely studied in various fields such as medicine and battery. However, limited by the chemical reactivity and electron/ion beam sensitivity, the intrinsic atomic 1234567890():,; structure of alkali metals and its fundamental properties are difficult to be revealed. Here, a simple and versatile method is proposed to form the alkali metals in situ inside the transmission electron microscope. Taking alkali salts as the starting materials and electron beam as the trigger, alkali metals can be obtained directly. With this method, atomic resolution imaging of lithium and sodium metal is achieved at room temperature, and the growth of alkali metals is visualized at atomic-scale with millisecond temporal resolution. Furthermore, our observations unravel the ambiguities in lithium metal growth on garnet-type solid electrolytes for lithium-metal batteries. Finally, our method enables a direct study of physical contact property of lithium metal as well as its surface passivation oxide layer, which may contribute to better understanding of lithium dendrite and solid electrolyte interphase issues in lithium ion batteries. ✉ 1 School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China. email: [email protected] NATURE COMMUNICATIONS | (2020) 11:5367 | https://doi.org/10.1038/s41467-020-19206-w | www.nature.com/naturecommunications 1 ARTICLE NATURE COMMUNICATIONS | https://doi.org/10.1038/s41467-020-19206-w t has been a long history for the research on alkali metals1, the to control the dose-rate of the electron beam.
    [Show full text]
  • Ionic Conductivity of Solid Mixtures
    NASA TECHNICAL NOTE NASA-- TN D-4606 d./ *o 0 *o nP LOAN COPY: RRURN TO AFWL (WLIL-2) KIRTLAND AFB, N MEX IONIC CONDUCTIVITY OF SOLID MIXTURES by William L. Fielder Lewis Research Celzter 3 ._i _... Cleveland, Ohio r I t , 1 NATIONAL AERONAUTICS AND SPACE ADMINISTRATION WASHINGTON, D. C. MAY 1968 ,/ I I TECH LIBRARY KAFB, NM ,lllllllllll__ .llllllllll I1111 lllllllllllllllll I 023L03b NASA TN D-4606 IONIC CONDUCTIVITY OF SOLID MIXTURES By William L. Fielder Lewis Research Center Cleveland, Ohio NATIONAL AERONAUTICS AND SPACE ADMINISTRATION For sale by the Clearinghouse for Federal Scientific and Technicol Information Springfield, Virginia 22151 - CFSTI price $3.00 IONIC CONDUCTIVITY OF SOLID MIXTURES by William L. Fielder Lewis Research Center SUMMARY The conductivities of four solid mixtures were determined as a function of tempera­ ture: (1) the lithium fluoride - lithium chloride eutectic, (2) the lithium chloride - potassium chloride eutectic, (3) the lithium fluoride - sodium chloride eutectic, and (4) a 50-mole-percent mixture of sodium chloride and potassium chloride. Two conductivity regions were obtained for each of the four mixtures. The activation energies for the conductivity for the lower-temperature regions ranged from 14 to 27 kilocalories per mole (59 to 114 kJ/mole). These energies were similar to the cation migration energies for the single crystals of the alkali halides. The conductivity of the mixtures in the lower-temperature regions is best explained by the following mechanism: (1) formation of cation vacancies primarily by multivalent impurities, and (2) migration of the cations through these vacancies. The activation energies for the conductivity of the solid mixtures in the upper- temperature regions ranged from 5 to 9 kilocalories per mole (20 to 39 kJ/mole).
    [Show full text]
  • Download Author Version (PDF)
    Physical Chemistry Chemical Physics Decomposition of Fluoroethylene Carbonate Additive and Glue Effect of Lithium Fluoride Products for Solid Electrolyte Interphase: An Ab-Initio Study Journal: Physical Chemistry Chemical Physics Manuscript ID CP-ART-12-2015-007583.R1 Article Type: Paper Date Submitted by the Author: 03-Feb-2016 Complete List of Authors: Okuno, Yukihiro; Fujifilm Corporation , Ushirogata, Keisuke; FUJIFILM Corporation, Research and Development Headquarters Sodeyama, Keitaro; National Institute for Materials Science, International Center for Materials Nanoarchitectonics Tateyama, Yoshitaka; National Institute for Materials Science, International Center for Materials Nanoarchitectonics Please do not adjust margins Page 1 of 12 Physical Chemistry Chemical Physics PCCP ARTICLE Decomposition of Fluoroethylene Carbonate Additive and Glue Effect of Lithium Fluoride Products for Solid Electrolyte Received 00th January 20xx, Interphase: An Ab-Initio Study Accepted 00th January 20xx ab ab bc bd DOI: 10.1039/x0xx00000x Yukihiro Okuno,* Keisuke Ushirogata , Keitaro Sodeyama and Yoshitaka Tateyama* www.rsc.org/ Additives in the electrolyte solution of lithium-ion batteries (LIBs) have a large impact on the performance of the solid electrolyte interphase (SEI) that forms on the anode and is a key to the stability and durability of LIBs. We theoretically investigated effects of fluoroethylene carbonate (FEC), a representative additive, that has recently attracted considerable attention for the enhancement of cycling stability of silicon electrodes and the improvement of reversibility of sodium-ion batteries. First, we intensively examined the reductive decompositions by ring-opening, hydrogen fluoride (HF) elimination to form vinylene carbonate (VC) additive and intermolecular chemical reactions of FEC in ethylene carbonate (EC) electrolyte, by using density functional theory (DFT) based molecular dynamics and the blue-moon ensemble technique for the free energy profile.
    [Show full text]
  • (12) United States Patent (10) Patent No.: US 6,524,737 B1 Tanii Et Al
    USOO6524737B1 (12) United States Patent (10) Patent No.: US 6,524,737 B1 Tanii et al. (45) Date of Patent: Feb. 25, 2003 (54) METHOD FOR CRUSHING CELL 5,478,664 A 12/1995 Kaneko et al. ............... 429/49 5,888,463 A * 3/1999 McLaughlin et al. ..... 429/49 X (75) Inventors: Tadaaki Tanii, Takasago (JP); Satoshi 6,150,050 A * 11/2000 Mathew et al. ............... 429/49 Tsuzuki, Takasago (JP); Shiro Honmura, Takasago (JP); Takeo FOREIGN PATENT DOCUMENTS Kamimura, Takasago (JP); Kenji Sasaki, Kobe (JP); Masakazu Yabuki, DE 4419.695 8/1995 ............ HO1M/6/52 Takasago (JP); Kiyonori Nishida, WO WO 94/25167 11/1994 ............ HO1M/6/52 Takasago (JP (JP) * cited by examiner (73) Assignee: Mitsubishi Heavy Industries, Ltd., Tokyo (JP) Primary Examiner Stephen Kalafut (*) Notice: Subject to any disclaimer, the term of this (74) Attorney, Agent, or Firm-Crowell & Moring LLP patent is extended or adjusted under 35 U.S.C. 154(b) by 0 days. (57) ABSTRACT This invention provides a safe and efficient method of (21) Appl. No.: 09/555,264 dismantling used lithium ion batteries. More Specifically, the (22) PCT Filed: Sep. 27, 1999 plastic cases which protect Sealed battery cells are removed from the system in a stable and reliable fashion. Valuable (86) PCT No.: PCT/JP99/05255 materials. Such as lithium cobalt oxide, an oxide of a lithium S371 (c)(1), tranStonition metal compound,COmpOund aluminum and copperCOoper must bbe (2), (4) Date: Jul. 25, 2000 Separated and recovered. The invention is distinguished by the fact that it entails the following processes.
    [Show full text]
  • Uncertain Material Experiment Size in Industry
    '10.5045 JULY 9. 1966 NATURE 125 The problem of nucleation is considered by V. N. Fili­ and certainly no information, about the reliability of povich by discussing a very simple model of a mixture some of the experimental results, in a field in which of two particles. As he says, " ... success depends on the reproducibility is not to be taken for granted. Figs. extent to which the model reflects the real system. The 45, 56 and 81 provide typical examples of justifiable development of a detailed theory of crystallization of doubts concerning the data. The theoret.ical calculations complex glasses and melts directly depends on the state seem to be similarly fraught with difficulties, and it is no of the theory of liquid and glass structure, which is still surprise to find a note added in proof which, concerning far from perfection". the displacement energy Ta, says "It now appears that The editor of this volume, E. A. Porai-Koshits, has 60 e Vis a better value than 25 e V, and if this is accepted, made important contributions to the study of glasses by the number of displaced atoms given in this book should X-ray diffraction and his laboratory has for some years be reduced by the ratio 25: 60". now concentrated on the use of small-angle X-ray diffrac­ The author has achieved a very creditable performance tion, light scattering and electron microscopy to study the with his cast of eccentrics and has provided a valuable, development of immiscibility in simple glasses and the up-to-date story of his field.
    [Show full text]
  • (12) United States Patent (10) Patent No.: US 9,118,062 B2 Yamaguchi Et Al
    USOO91 18062B2 (12) United States Patent (10) Patent No.: US 9,118,062 B2 Yamaguchi et al. (45) Date of Patent: Aug. 25, 2015 (54) ANODE AND METHOD OF 4/136 (2013.01); H0IM 4/1397 (2013.01); MANUFACTURING THE SAME, AND H01 M 4/38 (2013.01); H0IM 6/164 (2013.01); BATTERY AND METHOD OF H0IM 10/0568 (2013.01); H0IM 10/0569 MANUFACTURING THE SAME (2013.01); H0IM 10/4235 (2013.01); HOIM (75) Inventors: Hiroyuki Yamaguchi, Fukushima (JP); 2004/027 (2013.01);s HOIM 2300/0034 Masayuki Ihara, Fukushima (JP); (2013.01); Y02E 60/122 (2013.01); Y10T Hideki Nakai, Fukushima (JP); Toru 29/491 15 (2015.01) Odani, Fukushima (JP); Tadahiko (58) Field of Classification Search Kubota, Kanagawa (JP) USPC ............... 29/623.5; 427/123; 429/218.1, 220, 429/221, 223, 229, 231.1, 231.3, 231.6, (73) Assignee: SONY CORPORATION, Tokyo (JP) 429/231.9, 231.95, 232 (*) Notice: Subject to any disclaimer, the term of this See application file for complete search history. patent is extended or adjusted under 35 U.S.C. 154(b) by 1368 days. (56) References Cited (21) Appl. No.: 12/135,572 U.S. PATENT DOCUMENTS 6,235,427 B1 5, 2001 Idota et al. (22) Filed: Jun. 9, 2008 6,337,159 B1* 1/2002 Peled et al. ................ 429,2314 6,743,877 B1 * 6/2004 Armand et al. ............... 526,258 (65) Prior Publication Data 6,790,563 B2 * 9/2004 Ishii et al. ..................... 429,347 US 2008/0311472A1 Dec. 18, 2008 (Continued) (30) Foreign Application Priority Data FOREIGN PATENT DOCUMENTS CN 1399363 2, 2003 Jun.
    [Show full text]
  • The Ionic Conductivity in Lithium-Boron Oxide Materials and Its Relation to Structural, Electronic and Defect Properties: Insights from Theory
    Journal of Physics: Condensed Matter TOPICAL REVIEW Related content - Topical Review The ionic conductivity in lithium-boron oxide Paul Heitjans and Sylvio Indris - Double perovskites with ferromagnetism materials and its relation to structural, electronic above room temperature and defect properties: insights from theory D Serrate, J M De Teresa and M R Ibarra - How chemistry controls electron localization in 3d1 perovskites: a Wannier- To cite this article: Mazharul M Islam et al 2012 J. Phys.: Condens. Matter 24 203201 function study E Pavarini, A Yamasaki, J Nuss et al. Recent citations View the article online for updates and enhancements. - Some device implications of voltage controlled magnetic anisotropy in Co/Gd 2 O 3 thin films through REDOX chemistry Guanhua Hao et al - Lithium Diffusion Mechanisms in -LiMO2 (M = Al, Ga): A Combined Experimental and Theoretical Study Mazharul M. Islam et al - First-principles study of structural, electronic, energetic and optical properties of substitutional Cu defect in Li 2 B 4 O 7 scintillator C. Santos et al This content was downloaded from IP address 134.129.67.237 on 13/06/2018 at 22:54 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 24 (2012) 203201 (29pp) doi:10.1088/0953-8984/24/20/203201 TOPICAL REVIEW The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties: insights from theory Mazharul M Islam1,2, Thomas Bredow1,2 and Paul Heitjans2,3 1 Mulliken Center for Theoretical Chemistry, Universitat¨
    [Show full text]
  • Chemical Names and CAS Numbers Final
    Chemical Abstract Chemical Formula Chemical Name Service (CAS) Number C3H8O 1‐propanol C4H7BrO2 2‐bromobutyric acid 80‐58‐0 GeH3COOH 2‐germaacetic acid C4H10 2‐methylpropane 75‐28‐5 C3H8O 2‐propanol 67‐63‐0 C6H10O3 4‐acetylbutyric acid 448671 C4H7BrO2 4‐bromobutyric acid 2623‐87‐2 CH3CHO acetaldehyde CH3CONH2 acetamide C8H9NO2 acetaminophen 103‐90‐2 − C2H3O2 acetate ion − CH3COO acetate ion C2H4O2 acetic acid 64‐19‐7 CH3COOH acetic acid (CH3)2CO acetone CH3COCl acetyl chloride C2H2 acetylene 74‐86‐2 HCCH acetylene C9H8O4 acetylsalicylic acid 50‐78‐2 H2C(CH)CN acrylonitrile C3H7NO2 Ala C3H7NO2 alanine 56‐41‐7 NaAlSi3O3 albite AlSb aluminium antimonide 25152‐52‐7 AlAs aluminium arsenide 22831‐42‐1 AlBO2 aluminium borate 61279‐70‐7 AlBO aluminium boron oxide 12041‐48‐4 AlBr3 aluminium bromide 7727‐15‐3 AlBr3•6H2O aluminium bromide hexahydrate 2149397 AlCl4Cs aluminium caesium tetrachloride 17992‐03‐9 AlCl3 aluminium chloride (anhydrous) 7446‐70‐0 AlCl3•6H2O aluminium chloride hexahydrate 7784‐13‐6 AlClO aluminium chloride oxide 13596‐11‐7 AlB2 aluminium diboride 12041‐50‐8 AlF2 aluminium difluoride 13569‐23‐8 AlF2O aluminium difluoride oxide 38344‐66‐0 AlB12 aluminium dodecaboride 12041‐54‐2 Al2F6 aluminium fluoride 17949‐86‐9 AlF3 aluminium fluoride 7784‐18‐1 Al(CHO2)3 aluminium formate 7360‐53‐4 1 of 75 Chemical Abstract Chemical Formula Chemical Name Service (CAS) Number Al(OH)3 aluminium hydroxide 21645‐51‐2 Al2I6 aluminium iodide 18898‐35‐6 AlI3 aluminium iodide 7784‐23‐8 AlBr aluminium monobromide 22359‐97‐3 AlCl aluminium monochloride
    [Show full text]
  • Molecular Dynamics Simulation of Lithium Fluoride in Aqueous Solutions at Different Temperatures 300 K – 360 K
    E3S Web of Conferences 229, 01045 (2021) https://doi.org/10.1051/e3sconf/202122901045 ICCSRE’2020 Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K Abdelkbir ERROUGUI 1 * and Asmaa BENBIYI 1 1Laboratory Physical Chemistry, Catalysis and Environnement, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, Morocco. https://orcid.org/0000-0001-9972-7522 Abstract. Lithium metal is one of the most promising anodes for rechargeable batteries due to its large capacity, but its performance is plagued by high chemical reactivity, forming an unstable Li–electrolyte interface. Lithium fluoride has been recently touted as a promising material to improve this interface. Computer simulation of lithium in fluoride aqueous solution has an important tool in understanding the structural and dynamical characteristics of ionic complexes. In this investigation, the structural and dynamical properties of supersatured LiF systems have been studied by molecular dynamics simulations at different temperatures range from 300 K up to 360 K using SPC/E water model and the ions which are modeled as charged Lennard-Jones particles. The cartesian positions of each atom of lithium chloride aqueous solution are recorded at every time step of the trajectory. Therefore, the analysis of data requires to calculate the radial distribution functions (RDF) describing the structural and dynamical properties of the water and Li+ and F- ions, such as the coordination numbers, interparticle distances, self-diffusion coefficients and dielectric constants at various temperatures. Keywords: Molecular Dynamics; Hydration number; Self-diffusion coefficient; Dielectric constant; Lithium Fluoride; Energy. * Corresponding author: [email protected] © The Authors, published by EDP Sciences.
    [Show full text]