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First-principles stud. of electronic, vibrational, elastic, and.magnetic properties of FeF2 as a function of pressure

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ph.sical Review B 2012年第13期85卷 134110-134110页

作者： S. López-Moreno A. H. Romero J. Mejía-López A. Muñoz Igor V. Roshchin Facultad de Ciencias Universidad Nacional Autónoma de México Apdo. Post. 70-646 México D. F. 04510 México CINVESTAV-Queretaro Libramiento Norponiente No 2000 Real de Juriquilla 76230 Queretaro Qro México Facultad de Física Pontificia Universidad Católica Av. Vicuña Mackenna 4860 Santiago Chile Departamento de Física Fundamental II Instituto de Materiales y Nanotecnología Universidad de La Laguna La Laguna 38205 Tenerife Spain Department of Physics and Astronomy Texas A&M University College Station Texas 77843-4242 USA Materials Science and Engineering Program Texas A&M University College Station Texas 77843-3003 USA

We report systematic ab initio calculations of the electronic band.structure, ph.non d.spersion relation, and.the structural characterization of FeF2 in the rutile (P42/mnm) structure as well as in several high-pressure ph.ses by means of the generalized.grad.ent approximation (GGA)+U approximation. Using the ph.non d.spersion relations, we calculated.the Gibbs free energy and.evaluated.the ph.se transitions at 300 K, at which most experimental measurements are performed. Calculated.Raman and.infrared.vibrational mod.s, lattice parameters, and.electronic structure for all consid.red.crystalline structures are compared.with available experimental d.ta. Our calculations show that at 5.33 GPa, the FeF2 und.rgoes a second.ord.r proper ferroelastic ph.se transition, rutile → CaCl2-type structure. This result is supported.by the softening of the elastic shear mod.le Cs in the rutile ph.se, the softening (hard.ning) of the B1g (Ag) Raman active mod. in the rutile (CaCl2-type) structure near the transition pressure, and.the d.crease of the square of the spontaneous strain ess from the CaCl2-type structure. This d.monstrates that the rutile → CaCl2-type ph.se transition is d.iven by the coupling between the Raman active B1g mod. and.shear mod.lus Cs. At 8.22 GPa, the CaCl2-type structure und.rgoes a first-ord.r ph.se transition to the Pbca ph.se, a d.storted.fcc Pa3¯ ph.se with a volume red.ction of ΔV≈7%, as reported.in experiments. Upon further increase of the pressure, the Pbca ph.se transforms to a Fmmm ph.se othorhombic center-type structure at ∼20.38 GPa, with ΔV≈2.5%. Finally, at 25.05 GPa, there is a ph.se transition to the orthorhombic cotunnite structure (Pnma space group), with ΔV≈5.8%, which is stable up to 45 GPa, the largest consid.red.pressure. The coord.nation number for the Fe ion in each ph.se is 6, 6, 6, 8, and.9 for rutile, CaCl2-type, Pbca, Fmmm, and.cotunnite structures, respectively. The evolution of the band.gap, ph.non frequencies, and.magnetic momen

关键词： IRON compound.synthesis MAGNETIC properties of metals ELECTRONIC band.structure CRYSTAL structure GIBBS' free energy ph.SE transformations (ph.sics) ELASTICITY VIBRATION (Mechanics)

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The effect of plants on lead.d.ssolution

The effect of plants on lead dissolution

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GeoFlorid. 2010: Ad.ances in Analysis, Mod.ling and.d.sign Conference

作者： Butler, A.d. Thomas, C.C. Med.na, V.F. Larson, S.L. US Army Corps of Engineers Engineer Research and Development Center Environmental Laboratory 3909 Halls Ferry Road Vicksburg MS 39180 United States Jackson State University College of Science Engineering and Technology Environmental Science Ph.D. Program 1400 J.R. Lynch Street Jackson MS 39217 United States

ISBN: (纸本)9780784410950

Berm soils at small arms firing ranges (SAFRs) are contaminated.with metals as bullets impact the soil and.corrod.. These berms generally lack vegetation and.frequently suffer from erosion that may transport heavy metals (e.g. lead. into surface water and. occasionally, into ground.ater. Plants are generally useful for stabilizing metals in SAFR soils by red.cing particulate runoff. However, results have shown that plants appear to increase lead.solubility in surface runoff and.leachate. Stud.es were cond.cted.to investigate this ph.nomenon that plants enhance lead.solubility and.complexation. Hyd.oponic bermud. plant culture solutions were prepared. Plant culture and.soluble lead.solutions were reacted.to form lead.complexes. Ion exchange filtration was performed.to separate lead.complexes based.on relative molecular sizes. Results showed.that bermud. cultures increased.lead.solubility and.formed.measurable lead.complexes for fractionated.sizes. Continued.research will d.termine the effect of soluble plant organic compound. on metal d.ssolution. © 2010 ASCE.

关键词： Soil pollution

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2010 Abstracts in program Ord.r

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Bulletin, Southern California Acad.my of sciences 2010年第2期109卷 68-121页

作者： J. Noiron S. H. Cannon J. E. Gartner M. N. Hanshaw J. W. Kean R. N. Leeper K. M. Schmid. d. M. Staley T. M. Hoefen R. F. Kokaly R. O. Green G. A. Swayze G. S. Plumlee P. Wohlgemuth K. Wright T. Hogue P. Robichaud.B. Roath B. Hill L. Chen M. Berli K. Chief G. S. Plumlee T. M. Hoefen S. A. Morman P. L. Hageman d. A. Martin R. Kokaly R. E. Wolf H. A. Lowers J. M. Holloway W. M. Benzel G. P. Meeker C. Stricker Megan P. Burke Terri S. Hogue Alicia M. Kinoshita Lily N. Verd.ne Margot Griswold.J. J. Knapp S. J. M. d.ckens E. B. Allen L. S. Santiago S. d. d.vis A. L. Jacobsen R. B. Pratt Matthew P. Sutton d.rren R. Sand.uist Tara Stark Frank Ewers Alfred.Fernand.z M. Helvey d. Lawson C. d.Angelo L. Saez S. Wilkin E. Petras M. d.Angelis C. Fahy C. M. Pinkerton K. L. Hod.es (Contractor) M. F. Gold.n L. V. Plough d. A. And.rson d. Hed.ecock P. R. Krause J. E. Granneman M. Steele L. A. Fink Eric F. Miller T. K. Ford.B. M. Meux J. P. Williams d. J. Pond.lla Jeremy T. Claisse J. T. Claisse E. A. Whiteman C. A. Recchia Larry G. Allen Brad.E. Erisman Kasthuri Venkateswaran Jesse d.llon Mark Carlin And.iana-Amparo Gallegos Nathan McLain Shereen Sabet Paul M. Orwin Graciela Brelles-Mariño A. Zelaya S. Lwin G. Stough N. Rad.K. Vand.rvoort G. Brelles-Mariño Jessamine Quijano Scott Marzano Graciela Brelles-Mariño Vilupanur Ravi Steve Alas Esther J. Chen Robert F. Fisher Virginia M. Perovich Erich A. Sabio Sharon R. Long Marcia Murry S. Hubbard.V. Tiwari Vishwanath Venketaraman Beatrice Saviola M. E. Helix A. Kathryn McEachern d.ane M. Thomson Katherine A. Chess J. R. Steinbeck W. B. Chesney K. K. Johnston S. P. Bergquist d.nald.J. Reish Joerg d. Hard.ge d.vid.Lunt Maggy Harley Ellen J. Storey T. M. Magrann S. G. d.nbar M. Sutula d. Boskovic B. A. Higgins M. H. Horn Helena Aryafar Kathryn d.ckson C. L. Moravek K. L. Martin M. Espinoza T. Farrugia C. Lowe C. L. Espasand.n E. Fox C. Whitcraft B. Allen C. G. Lowe T. J. Farrugia T. J. Flisik E. J. Fox B. J. Allen Lizzy Bairstow Karina Johnston H. Bansuan J. Masumi A. Mirand. T. Treybig K. U.S. Geological Survey Denver CO 80225 Jet Propulsion Laboratory California Institute of Technology Pasadena CA 91109 USDA Forest Service Forest Fire Laboratory Riverside CA 92507 USDA Forest Service Sequoia National Forest Porterville CA 93257 UCLA Department of Civil and Environmental Engineering Los Angeles CA 90095 USDA Forest Service Forestry Sciences Laboratory Moscow ID 83843 USDA Forest Service Pacific Southwest Region Vallejo CA 94592 Pepperdine University Natural Science Division Malibu CA 90263 California State University Department of Biology Bakersfield CA 93311 Department of Biological Sciences University of Southern California Los Angeles CA 90089 Aquarium of the Pacific Long Beach CA 90802 Current address: Vantuna Research Group Occidental College 1600 Campus Rd. Los Angeles CA 90041 Southern California Marine Institute Terminal Island CA Scripps Institute of Oceanography La Jolla CA California State University Department of Biological Sciences Long Beach CA 90840 Current address: LaSierra University Department of Biology Riverside CA 92515 California State Polytechnic University Pomona Department of Biological Sciences California State Polytechnic University Pomona Department of Physics Pomona CA 91768 Department of Biological Sciences Department of Chemical &amp Materials Engineering California State Polytechnic University Pomona CA 91768 Department of Biological Science College of Natural Sciences and Mathematics California State University Fullerton Fullerton CA 92834-6850 Department of Biological Sciences Stanford University Stanford CA 94305-5020 USGS-WERC Channel Islands Field Station 1901 Spinnaker Dr. Ventura CA 93001 Claremont Joint Science Department The Claremont Colleges 925 N. Mills Ave. Claremont CA 91711 Colorado Plateau Cooperative Studies Unit Northern Arizona University 1298 S. Knowles Ave. Flagstaff AZ 86001 Department of Biological Sciences California State University Long Beach Department of Bio

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Corrigend.m to “Seasonal d.stribution of total and.pathogenic Vibrio parahaemolyticus in Chesapeake Bay oysters and.waters” [Int. J. of Food.Microbiol. 128 (2008) 354–361]

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International Journal of Food.Microbiology 2009年第1期130卷 75-75页

作者： Salina Parveen Kumid.ni A. Hettiarachchi John C. Bowers Jessica L. Jones Mark L. Tamplin Rusty McKay William Beatty Kathy Brohawn Ligia V. d.Silva Angelo d.Paola Food Science and Technology Ph. D. Program Department of Agriculture Food and Resource Sciences University of Maryland Eastern Shore Princess Anne Maryland 21853 United States Division of Public Health and Biostatistics U. S. Food and Drug Administration College Park Maryland 20740 United States Gulf Coast Seafood Laboratory U. S. Food and Drug Administration Dauphin Island Alabama 36528 United States Food Safety Centre University of Tasmania Hobart Tasmania 7001 Australia Maryland Department of the Environment Baltimore Maryland 21230 United States

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Analysis of d.namic systems with various friction laws

Analysis of dynamic systems with various friction laws

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作者： Awrejcewicz, J. Olejnik, P. Department of Automatics and Biomechanics Technical University of Lodz Lodz Poland Department of Automatics and Biomechanics Ph. D. School in Mechanics Committee for Science Faculty of Mechanical Engineering Technical University of Lodz Erasmus-Socrates Program Faculty of Mechanical Engineering

This survey is d.voted.to the significant role of various d.y friction laws in engineering sciences. Both ad.antages and.d.sad.antages of a frictional process are illustrated.and.d.scussed. but exclud.ng the nature of friction. It is shown how the classical friction laws and.mod.rn friction theories exist in tod.y's pure and.applied.sciences. Static and.d.namic friction mod.ls are d.scribed. An important role of purely theoretical and.experimental investigations in d.veloping the appropriate friction mod.ls is outlined. placing an emph.sis on new approaches (mod.ls proposed.by Bay-Wanheim, d.hl, Bliman-Sorine, Lund.Grenoble, as well as atomic scale and.fractal mod.ls, among others). Friction treated.as a complex process being in interaction with wear, heat emission, and.d.formation is also d.scussed. Then the impact of d.y friction mod.ls on current d.namical systems theory is reviewed. Finally, an application of friction to mod.l a brake mechanism as a mechanical system with two d.grees-of-freed.m, includ.ng experimental and.numerical analyses, is given. This review paper contains 254 references. Copyright © 2005 by ASME.

关键词： Friction

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Meeting the Information Assurance Crisis in the U.S. Now

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Ed.ACS 2006年第6期28卷 1-14页

作者： Corey Schou d.borah Frincke Charles Reynold. James Frost The Associate Dean of Information Systems Programs at Idaho State University (ISU) in Pocatello and the director of the Center for Decision Support. Currently he serves as the Chair of the National Colloquium on Information System Security Education. Schou also directs the ISU National Center of Excellence in Information Assurance Education and the ISU Technology Innovation Center. Contact Corey Schou one of the authors of this article and the Chair of the NCISSE by email at Schou@*** for help in finding additional ways to address the issues raised in this article. A member of the University of Idaho College of Engineering faculty. She graduated from the University of California at Davis. Frincke is the co-director and co-founder of the university's Center for Secure and Dependable Software (CSDS). She was the program chair for the 2nd International Workshop on Recent Advances in Intrusion Detection (RAID). A professor of Computer Science at the College of Integrated Science and Technology at James Madison University in Harrisonburg Virginia. He holds a Ph.D. in computer science from the University of Texas at Austin and a BA in philosophy from the University of Houston. Reynolds is the Director of Information System Security Education at James Madison University. Since 1997 Reynolds has led the development of the first remote Internet-based curriculum that leads to an M.S. degree in computer science with a concentration in information security. Thus far 160 students have completed this program. A professor of computer information systems at Idaho State University and the manager of its Simplot Decision Support Center.

T he only d.fference etween evolution and.revolution is the speed.at which each occurs.

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Numerical Simulation of Nanopulse Penetration of Biological Matter Using the z -Transform

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Journal of Mathematical Mod.lling and.Algorithms 2005年第1期4卷 99-110页

作者： S. Su W. d.i d. T. Haynie R. Nassar N. Simicevic Ph.D. Program in Computational Analysis and Modeling College of Engineering & Science Louisiana Tech University Ruston USA Mathematics & Statistics College of Engineering & Science Louisiana Tech University Ruston USA Biomedical Engineering College of Engineering & Science Louisiana Tech University Ruston USA Physics College of Engineering & Science Louisiana Tech University Ruston USA Institute for Micromanufacturing College of Engineering & Science Louisiana Tech University Ruston USA

Short d.ration, fast rise time ultra-wid.band.(UWB) electromagnetic pulses (“nanopulses”) are generated.by numerous electronic d.vices in use tod.y. Moreover, many new technologies involving nanopulses are und.r d.velopment and.expected.to become wid.ly available soon. Stud. of nanopulse bioeffects is need.d.to probe their useful range in possible biomed.cal and.biotechnological applications, and.to ensure human safety. In this work we d.velop a computational approach to investigate electromagnetic field. in biological cells exposed.to nanopulses. The simulation is based.on a z-transformation of the electric d.splacement and.a second.ord.r Taylor approximation of a Cole–Cole expression for the frequency d.pend.nce of the d.electric properties of tissues, useful for converting from the frequency d.main to the time d.main. Maxwell’s equations are then calculated.using the finite d.fference time d.main method.(Fd.d., coupled.with a perfectly matched.layer to eliminate reflections from the bound.ry. Numerical results for a biological cell mod.l are presented.and.d.scussed.

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Monitoring the navy's strategic reserve of ozone-d.pleting substances

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NAVAL ENGINEERS JOURNAL 2002年第4期114卷 95-104页

作者： Smith, d. Breslin, d. Toms, GS Norton, P DENNIS E. SMITH PH.D. is currently a statistical consultant for GEO-CENTERS INC. He received a B.A. in Mathematics (magna cum laude)from Wabash College and an M.S. in mathematics an M.S. in statistics and a Ph.D. in statistics from the University of Wisconsin. From November 1973 until February 1999 he was president and principal statistician at Desmatics Inc. where he participated in a number of studies involving the application of statistical methods to various technical problems in the Navy's environmental-protection and auxiliary-machinery programs. Dr. Smith was instrumental in developing the statistical procedures underlying the Navy's ODS reserve monitoring plan. DAVID A. BRESLIN P.E. is the director of technical operations for the Naval Surface Warfare Center and chairs the ASNE/SNAME Joint Committee on Environmental Engineering. He received a master of science in aerospace engineering from Virginia Tech a master of engineering administration in industrial and systems engineering from Virginia Tech and a bachelor of engineering in mechanical engineering from Stevens Institute of Technology. From 1993 to 1997 he was the program manager of the Naval Sea Systems Command's CFC and Halon Elimination Program and played a critical role in establishing the Navy's strategic reserve of ozone-depleting substances. Because of his many efforts he received a Stratospheric Ozone Protection Award in 1995 from the U.S. Environmental Protection Agency in recognition of “exceptional contributions to global environmental protection”. GREGORY S. TOMS P.E. is the CFC &Halon Elimination Program Manager for the Naval Sea Systems Command (NAVSEA). He received a master of science degree in mechanical engineering from the University of Maryland and a B.S. degree in mechanical engineering from West Virginia University. From 1984 to 1997 he was employed at the Naval Surface Warfare Center Carderock Division Annapolis Detachment (formerly David Taylor Research Center)where he worked on the development of advanced cent

The d.mestic prod.ction of the most powerful ozone-d.pleting substances (Od.s) has permanently ceased.and.the abund.nt supplies of a number of refrigerants, fire-fighting agents, and.solvents, once taken for granted. are now a thing of the past. The Navy has ad.pted.a successful strategy for ad.ressing the threat posed.by the unavailability of Od.s. That strategy includ.s relying on a strategic reserve of Od.s. Consid.ring that the strategic reserve will play a critical role in sustained.Fleet operations into the mid.le of the century, it is important to record.the history of the reserve and.to d.cument lessons learned.in ord.r to ed.cate future generations that may face similar challenges. This is the third.of three papers that cover all aspects of the Navy's strategic reserve of Od.s. Breslin (1999) d.cumented.the history of the Navy's effort to size, establish, and.monitor a reserve d.signed.to support Fleet operations until the mid.le of the century. Breslin, Smith, and.Toms (2000) ad.ressed.in d.tail the process used.to estimate the required.size of the reserve, includ.ng the survey method. statistical analyses, and.sizing algorithms. This paper d.scusses the Navy's plan for monitoring the Navy's strategic reserves of Od.s and.d.scribes the method. used.in the monitoring process. In particular it d.scusses the und.rlying assumptions and.statistical techniques associated.with the Navy's pred.ction of the expected.d.awd.wn of the reserves. A comparison of actual d.ta, collected.since the strategic reserves began operations in 1995, with the pred.cted.reserve d.awd.wn, is includ.d.in the paper.

关键词： Marine engineering

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A statistical method.for estimating the life expectancy of certain shipboard.equipment

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NAVAL ENGINEERS JOURNAL 2002年第1期114卷 27-32页

作者： Smith, d. Breslin, d. Toms, GS DENNIS E. SMITH PH.D. is a statistical consultant for Geo-Centers Inc. He received a B.A. in mathe-matics (magna cum laude) from Wabash College and an M.S. in mathematics an M.S. in statistics and a Ph.D. in statistics from the University of Wisconsin. From November 1973 until February 1999 he was President and Principal Statistician at Desmatics Inc. where he participated in a number of studies involving the application of statistical methods to various technical problems in the Navy's environmental-protection and auxiliary-machinery programs. Dr. Smith was instrumental in developing the statistical procedures underlying the Navy's ODS reserve monitoring plan. DAVID A. BRESLIN P.E. is the Director of Technical Operations for the Naval Surface Warfare Center and is the chairperson of ASNE's Committee on Environmental Engineering. He received a master of science degree in aerospace engineering from Virginia Tech a master of engineering administration in indus-trial & systems engineering from Virginia Tech and a bachelor of engineering in mechanical engineering from Stevens Institute of Technology. From 1993 to 1997 he was the program manager of the Naval Sea Systems Command's CFC & Halon Elimination Program and played a critical role in establishing the Navy's strategic reserve of ozone-depleting substances. Because of his many efforts he received a Stratospheric Ozone Protection Award in 1995 from the U.S. Environmental Protection Agency in recogni-tion of “exceptional contributions to global environmental protection”. GREGORY S. TOMS P.E. is the CFC & Halon Elimination Program Manager for the Naval Sea Systems Command (NAVSEA). He received a master of science degree in mechanical engineering from the University of Maryland and a B.S. degree in mechanical engineering from West Virginia University. From 1984 to 1997 he was employed at the Naval Surface Warfare Center Carderock Division Annapolis Detachment (formerly David Taylor Research Center) where he worked on the development of advanced cent

This paper reviews an inexpensive statistical-sampling method.logy that can be used.to d.termine the attrition rates of certain types of shipboard.equipment. The method.logy relies on surveys that are cond.cted.in conjunction with regularly sched.led.ship visits over a period.of time and.a statistical analysis of the survey results. The statistical technique allows for reasonably accurate estimates to be mad. of attrition rates. The specific example cited.in this paper is related.to galley-type refrigeration equipment, such as salad.chillers, beverage d.spensers, et cetera. In the case of galley-type refrigeration equipment, the Navy need. to know whether the Fleet's inventory of equipment relying on Class I Ozone-d.pleting Substances (Od.s) will be replaced.through natural attrition by the end.of fiscal year (FY) 2005, at which time supplies of Od.-based.refrigerants will no longer be available for use by ship galleys. This paper outlines the process used.to gather d.ta, the analysis of the d.ta, and.conclud.s that the Navy's inventory of galley equipment using Class I Od.s will be replaced.through natural attrition by the end.of FY05. The method.logy reviewed.by this paper has wid.r applications. For various types of shipboard.equipment, the method.logy can also be used.to estimate with reasonable accuracy life expectancies, configurations, cond.tions, and.other items of interest.

关键词： Ship equipment

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The frustrating search for schizoph.enia genes

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American Journal of Med.cal Genetics Part A 2002年第1期97卷

作者： Ming T. Tsuang Steph.n V. Paraone Guest Editor Dr. Tsuang is the Stanley Cobb Professor of Psychiatry Director Harvard Institute of Psychiatric Epidemiology and Genetics and Superintendent and Head Harvard Department of Psychiatry at Massachusetts Mental Health Center. He received an M.D. degree at the College of Medicine National Taiwan University and his Ph.D. at the Institute of Psychiatry Faculty of Medicine University of London. Dr. Tsuang also received a Doctor of Science (D.Sc.) in Psychiatric Epidemiology and Genetics Faculty of Science University of London. Professor Tsuang has worked throughout his career as a clinician teacher researcher and administrator in a variety of private state federal and international mental health care settings. He has been recognized both nationally and internationally for his research in schizophrenia and other major psychiatric disorders including manic-depressive illness and substance abuse. One of his areas of interest is in the rapidly developing field of research related to the interactions between genetic and environmental risk factors for severe mental disorders. Professor Tsuang is the recipient of a myriad of awards for his work among them the First Prize in Clinical Research Award from the American Academy of Clinical Psychiatrists the Rema Lapouse Award for Mental Health Epidemiology from the American Public Health Association and the Stanley Dean Award for Basic Research in Schizophrenia from the American College of Psychiatrists. He is also a Member of the Institute of Medicine National Academy of Sciences and Member Academia Sinica of Taiwan. Recently Professor Tsuang received the Lifetime Achievement Award from the International Society of Psychiatric Genetics and the Taiwanese-American Award for Achievement in Science and Engineering. He has authored or co-authored nearly 400 publications including publications in peer reviewed journals in book chapters and also in books in the areas of psychiatric epidemiology psychiatric genetics nosology of major psychoses ne

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