簡介：中文中文2935字出處出處HAOJ,TANGX,LIW,ETALFIRSTPRINCIPLECALCULATIONSOFHIGHPRESSUREPHASETRANSFORMATIONSINRUCJEPL,2014,1054107110本科畢業(yè)設(shè)計（論文）外文翻譯譯文本科畢業(yè)設(shè)計（論文）外文翻譯譯文學(xué)生姓名學(xué)生姓名院（系）（系）材料科學(xué)與工程專業(yè)班級專業(yè)班級材料1101指導(dǎo)教師指導(dǎo)教師完成日期完成日期2015年3月1日PAW）13法，平面波的動能截止520EV。表1RUC的ZB型，型，WC型和型和I4MM結(jié)構(gòu)在選定壓力下的結(jié)構(gòu)參數(shù)結(jié)構(gòu)在選定壓力下的結(jié)構(gòu)參數(shù)結(jié)構(gòu)類型壓力（GPA）晶格參數(shù)A體積原子坐標ZB型0A46024545A,4566B24367RU4A0,0,0C4C1/4,1/4,1/40A2854C535621818RU2A0,0,0C2A0,0,0628I4MM10A2829C527921818RU2A0,0,0C2A0,0,06260A29632908C,2921AC27012822C,2672A20531RU1A0,0,0C1F2/3,1/3,1/2WC型30A2875C265220531使用分辨率為2Π003的MONKHORST包布里淵區(qū)采樣網(wǎng)格，導(dǎo)致總能量的收斂。A1比1兆電子伏/原子更好。采用密度比2Π002更密的網(wǎng)格，通過應(yīng)力應(yīng)變方法計。A1算了彈性常數(shù)14。聲子色散曲線使用PHONOPY程序計算15，這是一個基于超晶胞方法計算聲子的開源軟件包16。這種方法通過VASP代碼優(yōu)化超晶胞，使用費曼海爾曼定理計算獲得的能量。在所有三個階段我們都使用333超晶胞（27RUC式的單元）。結(jié)果和討論經(jīng)過充分幾何優(yōu)化，ZB型和WC型結(jié)構(gòu)保持其最初的對稱性，如圖1。在ZB型結(jié)構(gòu)中，每個的RU（C）原子鍵合有4個C（RU）原子，常壓下RUC鍵的長度是198。在WC型結(jié)構(gòu)中，每個RU（C）原子被六個C（RU）原子包圍，。A常壓下有相對較長的RUC鍵，長度為2179。在表1中，B型和WC型相結(jié)構(gòu)參。A數(shù)與現(xiàn)有的實驗數(shù)據(jù)6以及早期的理論結(jié)果比較8，9，在2的區(qū)間內(nèi)發(fā)現(xiàn)一個很好的結(jié)論。PMN2型RUC的結(jié)構(gòu)參數(shù)和原子位置子在特定壓力下也完全優(yōu)化。然而，我們驚奇1地發(fā)現(xiàn)，PMN2型的對稱性會在優(yōu)化期間發(fā)生變化。在OSC的PMN2結(jié)構(gòu)中10，每11個OS原子與五個C原子相協(xié)調(diào)，形成扭曲的OSC金字塔。在每個OSC金字塔55中，四個底部OSC鍵可以分為兩種鍵長度略有不同的類型，如圖1所示。在研究的

簡介：1中文中文5200字本科畢業(yè)設(shè)計本科畢業(yè)設(shè)計論文論文外文外文文獻翻譯文獻翻譯學(xué)院院化學(xué)與材料工程學(xué)院附件件1外文資料翻譯譯文；2外文原文31引言聚合物共混被廣泛用于開發(fā)新材料，要表現(xiàn)出良好的性能，取決于混合物成分的選擇。由于大多數(shù)聚合物共聚，它們的混合物具有能形成各種多相協(xié)同作用的性質(zhì)。在處理過程中聚合物組成的結(jié)構(gòu)取決于多種因素，如聚合物材料的性能（界面張力，流變性能），加工條件（剪切速率，攪拌時間）和使用材料的相對含量。聚合物形態(tài)類型在很大程度上決定物理共混物的性能，從而可以適當控制達到理想的形態(tài)特性，在共混物的誘導(dǎo)作用中起關(guān)鍵作用。液滴/矩陣形態(tài)對于其它機械性能賦予有利的影響，所以高抗沖聚苯乙烯、聚丙烯，已被廣泛研究。共連續(xù)結(jié)構(gòu)也已經(jīng)引起了業(yè)界的廣泛的關(guān)注，因為它們有潛力，可以擴大應(yīng)用范圍。聚合物共混由于其相互關(guān)聯(lián)的性質(zhì)，所以共連續(xù)形態(tài)在導(dǎo)電性或滲透性兩個階段由于滲流而表現(xiàn)出很有趣的特性。在文獻中廣泛采用包括溶劑萃取法，顯微鏡和流變來確定共連續(xù)性形態(tài)和由此產(chǎn)生的結(jié)構(gòu)。在過去十年中，廣泛的研究已經(jīng)證實納米對聚合物結(jié)構(gòu)有影響。現(xiàn)在人們普遍接受在有納米粒子的存在下，如有機黏土和納米二氧化硅，液滴矩陣分散階段的形態(tài)轉(zhuǎn)移向更細的分散。納米填料的階段通常選擇性定位矩陣或相間，似乎是解釋這一現(xiàn)象的關(guān)鍵。已提供可能的解釋包括由于填料吸附在兩相接口的增容作用可以在兩種聚合物中降低界面張力。然而，當填充駐留在矩陣時，這些機制顯然不占優(yōu)勢。在這種情況下，可能是由于粘土粒子和納米粒子分散良好的原因，另一方面，有相當多的報道稱納米填料在各種混合組合中很少有利于形成共連續(xù)結(jié)構(gòu)。在某些情況下的導(dǎo)電填料，如碳碳納米管分散在共同連續(xù)的階段，是可行的，因為它對增加導(dǎo)電性能有利。由此可見，除了納米填料的物理性質(zhì)，化學(xué)性質(zhì)上有明顯效果的共混物，通過其結(jié)構(gòu)的控制，它們也可以產(chǎn)生更多的間接影響。用納米二氧化硅對聚丙烯和聚烯烴彈性體（POES）的熱塑性影響進行了調(diào)查，在PP基體中的納米二氧化硅選擇性分散。這種方法已被證明可以改良PP基體剛度，同時也能保持柔順性。此外，結(jié)果表明，當納米二氧化硅定位在PP基體時，這些混合物的液滴矩陣形態(tài)更細。目前的工作重點在納米二氧化硅對共連續(xù)PP/POE共混體系組成和結(jié)構(gòu)的影響。眾所周知，結(jié)構(gòu)上的變化可以影響共混物的物理性能。

簡介：EFFECTOFNANOSILICAONTHECOCONTINUOUSMORPHOLOGYOFPOLYPROPYLENE/POLYOLEFINELASTOMERBLENDSSHLEEA,MKONTOPOULOUA,,CBPARKBADEPARTMENTOFCHEMICALENGINEERING,QUEEN’SUNIVERSITY,KINGSTON,ONK7L3N6,CANADABDEPARTMENTOFMECHANICALANDINDUSTRIALENGINEERING,UNIVERSITYOFTORONTO,TORONTO,ONM5S3G8,CANADAARTICLEINFOARTICLEHISTORYRECEIVED25OCTOBER2009RECEIVEDINREVISEDFORM8JANUARY2010ACCEPTED11JANUARY2010AVAILABLEONLINE18JANUARY2010KEYWORDSNANOCOMPOSITESTHERMOPLASTICOLEFINBLENDSCOCONTINUOUSMORPHOLOGYABSTRACTTHISPAPERREPORTSTHEEFFECTOFNANOSILICASIO2ONTHEMORPHOLOGYOFCOCONTINUOUSIMMISCIBLEPOLYPROPYLENEPP/POLYOLEFINELASTOMERPOEBLENDSTHEUNFILLEDBLENDSDISPLAYPHASEINVERSIONANDACOCONTINUOUSSTRUCTUREATARATIOOF50/50PP/POEBYWEIGHTUPONADDITIONOFSIO2INTHEPRESENCEOFMALEATEDPPCOMPATIBILIZERAFINERSTRUCTURE,CONSISTINGOFELONGATEDPOEPARTICLESDISPERSEDWITHINTHEPPPHASEISOBTAINEDTHISTRANSFORMATIONISASSOCIATEDTOTHEPRESENCEOFFINELYDISPERSEDSIO2PARTICLESTHATARELOCALIZEDEXCLUSIVELYWITHINTHEPPMATRIXTHEIMPACTPROPERTIES,FLEXURALANDYOUNG’SMODULIOFTHEBLENDSINCREASESIGNIFICANTLY,POINTINGTOASYNERGISTICEFFECTARISINGFROMTHEPRESENCEOFTHEREINFORCEDPPPHASE,CONTAININGHIGHAMOUNTSOFTHEFINELYDISPERSEDELASTOMERICPHASE?2010ELSEVIERLTDALLRIGHTSRESERVED1INTRODUCTIONPOLYMERBLENDINGISUSEDEXTENSIVELYTODEVELOPNEWMATERIALSTHATEXHIBITAFAVORABLECOMBINATIONOFPROPERTIES,DEPENDINGONTHESELECTIONOFBLENDCOMPONENTSASMOSTPOLYMERSAREIMMISCIBLE,THEIRBLENDSFORMMULTIPHASESYSTEMSWITHVARIOUSMORPHOLOGIESANDSYNERGISTICPROPERTIESTHENATUREOFTHESTRUCTURESCREATEDDURINGPROCESSINGDEPENDSUPONSEVERALFACTORS,SUCHASTHEMATERIALPROPERTIESOFTHENEATPOLYMERSINTERFACIALTENSION,RHEOLOGICALPROPERTIES,PROCESSINGCONDITIONSSHEARRATEANDMIXINGTIMEANDTHERELATIVEAMOUNTSOFMATERIALUSEDTHETYPEOFMORPHOLOGYDETERMINESTOALARGEEXTENTTHEPHYSICALPROPERTIESOFTHEBLENDS,THUSPROPERCONTROLOFTHEMORPHOLOGYPLAYSAKEYROLEININDUCINGDESIRABLEPROPERTIESTOTHEBLENDSTHEDROPLET/MATRIXMORPHOLOGY,WHICHIMPARTSFAVORABLEIMPACTANDOTHERMECHANICALPROPERTIES,ASINTHECASEOFHIGHIMPACTPOLYSTYRENEANDPOLYPROPYLENE,HASBEENWIDELYSTUDIEDCOCONTINUOUSMORPHOLOGIESHAVEALSODRAWNSIGNIFICANTINTEREST1,BECAUSETHEYHAVETHEPOTENTIALTOWIDENTHEAPPLICATIONRANGEFORPOLYMERBLENDSDUETOTHEIRINTERCONNECTEDNATURE1–4COCONTINUOUSMORPHOLOGIESEXHIBITINTERESTINGPROPERTIESRELEVANTTOCONDUCTIVITYORPERMEABILITYOWINGTOTHEPERCOLATIONOFTHETWOPHASESAWIDERANGEOFTECHNIQUESTODETERMINETHECOCONTINUITYREGIONANDTHERESULTINGSTRUCTURES,INCLUDINGSOLVENTEXTRACTION5–9,MICROSCOPY10–14ANDRHEOLOGY10,15–17HAVEBEENDESCRIBEDINTHELITERATUREEXTENSIVERESEARCHDURINGTHELASTDECADEHASCONFIRMEDTHEINFLUENCEOFNANOPARTICLEADDITIONONTHEMORPHOLOGYOFPOLYMERBLENDSITISNOWWIDELYACCEPTEDTHATINTHEPRESENCEOFNANOPARTICLES,SUCHASORGANOCLAYSANDNANOSILICA,THEDROPLETMATRIXMORPHOLOGYSHIFTSTOWARDAFINERDISPERSIONOFTHEMINORPHASETHESELECTIVELOCALIZATIONOFTHENANOFILLERINONEOFTHEPHASES,TYPICALLYTHEMATRIXORTHEINTERPHASE,SEEMSTOBEKEYTOEXPLAININGTHISPHENOMENONPOSSIBLEEXPLANATIONSTHATHAVEBEENOFFEREDINCLUDECOMPATIBILIZINGEFFECTSDUETOFILLERADSORPTIONATTHEINTERFACEOFTHETWOPOLYMERS,RESULTINGINAREDUCTIONINTHEINTERFACIALTENSION18–20HOWEVERTHESEMECHANISMSAREOBVIOUSLYNOTDOMINANTWHENTHEFILLERRESIDESINTHEMATRIX21INTHATCASEITHASBEENSPECULATEDTHATEXFOLIATEDCLAYPLATELETSORWELLDISPERSEDNANOPARTICLESSURROUNDEDBYANIMMOBILIZEDBOUNDLAYEROFPOLYMERMAYHINDERPARTICLECOALESCENCEBYACTINGASPHYSICALBARRIERS22–24ONTHEOTHERHAND,THEREAREQUITEAFEWREPORTSOFNANOFILLERSFAVORINGTHEFORMATIONOFCOCONTINUOUSSTRUCTURESINVARIOUSBLENDCOMBINATIONS25–30INSOMECASES,THEFORMATIONOFADOUBLEPERCOLATEDSTRUCTURE,WHERECONDUCTIVEFILLERSSUCHASCARBONNANOTUBESAREDISPERSEDINONEOFTHECOCONTINUOUSPHASESISDESIRABLEANDISDONEONPURPOSE,SINCEITCANRESULTINFAVORABLECONDUCTIVEPROPERTIES31,32ITISTHEREFORECLEARTHAT,APARTFROMTHEOBVIOUSEFFECTTHATNANOFILLERSHAVEONTHEPHYSICALPROPERTIESOFTHEBLENDS,THEYCANALSOGENERATEAMOREINDIRECTEFFECT,THROUGHTHECONTROLOFTHEIRMORPHOLOGYCORRESPONDINGAUTHORTELT16135333079FAXT16135336637EMAILADDRESSMARIANNAKONTOPOULOUCHEEQUEENSUCAMKONTOPOULOUCONTENTSLISTSAVAILABLEATSCIENCEDIRECTPOLYMERJOURNALHOMEPAGEWWWELSEVIERCOM/LOCATE/POLYMER00323861/–SEEFRONTMATTER?2010ELSEVIERLTDALLRIGHTSRESERVEDDOI101016/JPOLYMER201001018POLYMER5120101147–1155FOURBLOCKSOFKNEADINGDISCSHAVINGPOSITIVET30?,NEUTRAL90?,ANDNEGATIVE?30?STAGGEREDANGLESANDTWOLEFTHANDEDSCREWELEMENTS,TOPROVIDEGOODDISPERSIVEANDDISTRIBUTIVEMIXINGTHESCREWSPEEDWAS200RPM,RESULTINGINANEXTRUSIONRATEOF25KG/HTHETEMPERATUREPROFILEINTHEEXTRUDERFROMTHEFEEDINGSECTIONTOTHEDIEWAS60?C–200?C–205?C–205?C–210?C–210?C–200?CFORALLBLENDSTHESECONDITIONSWERESELECTEDBECAUSEPRIORWORKHASSHOWNTHATTHEYPROVIDETHEOPTIMUMDISPERSIONOFNANOSILICASILICAWASADDEDTOTHE50/50PP/POEBLENDSATLOADINGSRANGINGFROM1TO5WTPPGMANWASUSEDTOIMPROVETHEDISPERSIONOFSIO2RESULTINGINAPPMATRIXCOMPOSITIONOFPP/PPGMAN90/10ANTIOXIDANT03PHRWASADDEDTOALLFORMULATIONS23MECHANICALPROPERTIESTENSILEPROPERTIESWEREMEASUREDUSINGANINSTRON3369UNIVERSALTESTER,ATCROSSHEADSPEEDSOF50MM/MINDUMBBELLSHAPEDSPECIMENSWERECUTWITHATYPEVDIEACCORDINGTOASTMD638FROM15MMTHICKSHEETS,WHICHWEREPREPAREDBYCOMPRESSIONMOLDINGOFTHECOMPOUNDEDSAMPLESATAPP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簡介：SEEDISCUSSIONS,STATS,ANDAUTHORPROFILESFORTHISPUBLICATIONATHTTPS//WWWRESEARCHGATENET/PUBLICATION/262994653FIRSTPRINCIPLECALCULATIONSOFHIGHPRESSUREPHASETRANSFORMATIONSINRUCARTICLEINEPLEUROPHYSICSLETTERSJANUARY2014IMPACTFACTOR21DOI101209/02955075/105/46004READS684AUTHORS,INCLUDINGJIANHAOJIANGSUNORMALUNIVERSITY31PUBLICATIONS191CITATIONSSEEPROFILEYINWEILIJIANGSUNORMALUNIVERSITY47PUBLICATIONS401CITATIONSSEEPROFILEAVAILABLEFROMYINWEILIRETRIEVEDON06JANUARY2016JIANHAOETALTABLE1CALCULATEDSTRUCTURALPARAMETERSOFRUCWITHINTHEZBTYPE,WCTYPEANDI4MMSTRUCTURESATSELECTEDPRESSURESPGPALATTICEPARAMETERS?AV0ATOMICCOORDINATESZBTYPE0A46024545A,4566B24367RU4A0,0,0C4C1/4,1/4,1/4I4MM0A285421818RU2A0,0,0C5356C2A0,0,062810A2829RU2A0,0,0C5279C2A0,0,0626WCTYPE0A29632908C,2921A20531RU1A0,0,0C27012822C,2672AC1F2/3,1/3,1/230A2875C2652AREFERENCE8BREFERENCE9CREFERENCE6PLANEWAVEKINETICENERGYCUTOFFOF520EVMONKHORSTPACKBRILLOUINZONESAMPLINGGRIDSWITHTHERESOLUTIONOF2Π003?A?1WEREUSED,RESULTINGINTOTALENERGYCONVERGENCETOBETTERTHAN1MEV/ATOMELASTICCONSTANTSWERECALCULATEDBYTHESTRAINSTRESSMETHOD14WITHGRIDSDENSERTHAN2Π002?A?1THEPHONONDISPERSIONCURVESWERECOMPUTEDUSINGTHEPHONOPYPROGRAM15,WHICHISANOPENSOURCEPACKAGEOFPHONONCALCULATIONSBASEDONTHESUPERCELLAPPROACH16THISAPPROACHUSESTHEFORCESOBTAINEDBYTHEHELLMANNFEYNMANTHEOREMCALCULATEDFROMTHEOPTIMIZEDSUPERCELLTHROUGHTHEVASPCODEWEUSED333SUPERCELLS27RUCFORMULAUNITSFORALLTHETHREEPHASESRESULTSANDDISCUSSION–AFTERFULLGEOMETRYOPTIMIZATIONS,THEZBTYPEANDWCTYPESTRUCTURESKEEPTHEIRINITIALSYMMETRIES,ASSHOWNINFIG1INTHEZBTYPESTRUCTURE,EACHRUCATOMISBONDEDWITHFOURCRUATOMSWITHRUCBONDLENGTHOF198?AATAMBIENTPRESSUREFORTHEWCTYPESTRUCTURE,EACHRUCATOMISSURROUNDEDBYSIXCRUATOMSWITHRELATIVELONGERRUCBONDLENGTHOF2179?AATAMBIENTPRESSUREINTABLE1THESTRUCTURALPARAMETERSOFTHEZBTYPEANDWCTYPEPHASESARECOMPAREDWITHTHEAVAILABLEEXPERIMENTALDATA6ANDEARLIERTHEORETICALRESULTS8,9AGOODAGREEMENTWITHINA2INTERVALISFOUNDTHECELLPARAMETERSANDATOMICPOSITIONSFORPMN21RUCWEREALSOFULLYOPTIMIZEDATSELECTEDPRESSURESHOWEVER,WESURPRISINGLYFOUNDTHATTHESYMMETRYOFPMN21CHANGESDURINGTHEOPTIMIZATIONINTHEPMN21STRUCTUREOFOSC10,EACHOSATOMISCOORDINATEDBYFIVECATOMS,FORMINGDISTORTEDOSC5PYRAMIDSINEACHOSC5PYRAMID,THEFOURBOTTOMOSCBONDSCANBECLASSIFIEDINTOTWOTYPESWITHSLIGHTLYDIFFERENTBONDLENGTHS,ASSHOWNINFIG1CONCETHEOSISREPLACEDBYRU,THEFOURBOTTOMRUCBONDSAUTOMATICALLYBECOMEEQUALDURINGOPTIMIZATIONATALLPRESSURESSTUDIEDCONSEQUENTLY,STANDARDRUC5PYRAMIDRUCBONDLENGTHSOF1984?AANDFIG1COLORONLINECRYSTALSTRUCTURESOFRUCINAZBTYPE,BWCTYPEANDDI4MMSTRUCTURESCISTHEPMN21STRUCTUREOFOSCTOSHOWTHESTRUCTURECHANGEFROMPMN21TOI4MMBIGBLACKANDSMALLBLUESPHERESREPRESENTRUOSANDCATOMS,RESPECTIVELY2113?A4ISFORMEDANDTHEPMN21STRUCTURETRANSFORMSTOAHIGHERSYMMETRICTETRAGONALSTRUCTUREWITHSPACEGROUPI4MMFIG1DFIGURE2APRESENTSTHECALCULATEDENTHALPIESOFTHEZBTYPEANDWCTYPESTRUCTURESWITHRESPECTTOTHEI4MMSTRUCTUREONEOBSERVESOBVIOUSLYTHATTHEI4MMSTRUCTUREBECOMESENERGETICALLYMOREFAVORABLETHANTHEZBTYPEABOVE93GPATHEI4MMSTRUCTUREISSTABLEUPTO26GPA,ABOVEWHICHTHEWCTYPESTRUCTURETAKESOVERACCORDINGTOOURENTHALPYRESULTS,APHASESEQUENCEOFZBTYPE→I4MM→WCTYPEWASTHUSUNCOVEREDFORRUC,46004P2

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