FeO熔化曲线的分子动力学模拟.pdf

2006年10月 四川大学学报(自然科学版) Oc t2006 第43卷第5期 Journalofsichu曲University(Naturalscience Edition) Vol.43 No.5 文章编号:0490一6756(2006)05一1065:05 MeltingCurveofFeofromMolecularD担am icssimulations 口UZi一耐，GUOYuan，QI‘J俪一hong，GE‘Su-hongZ，LIU冷ng-ga、， (1.Instituteofelectronicinformationscienceandtechno1ogy，LanzhauCityUniversity，Lanzhou 730070，China;2.块parnnentofPhysics，HexiUniversity，Zhangye73400，China;3.La加ratoryfor shockwave andDetonationPhysicsResearch，InstituteofFluidPhysics，ChinaAcademyofEngineer- 1眼Physics，Miaya眼621900，China) Abstract:Theshellmodelmoleculardynamiomethbdis叩pliedtosimulatethemeltingtempera- turesofF已〕atelevatedtemperatureandhighpressureandtocalculatetheP-V阅uationofstate ofFd〕uptol40GRlat300K.Inordertoaccountforthesuperheatingmeltingofthemo1ecular d沙amicsimulation，thesimulatedmelti馆t印刀peraturesofF司 iscorr ectedbymoderntheoryof meltingCbnsequently，themeltingtemperaturesofF创〕are accuratelyobtainedate1evatedtem- peratureandhighpressu re.Therefore，itisshownthatshellmodellno1eculard”amicssimulation atconstantpressureindeedprovidesausefuItoolfor studyi飞themeltingte呷eraturesofother materialsunderhighpress ures. arn1CS;highpressu re;F创〕 K盯words:meltingcurve ;moleculardyn CLCnumber:0521十、2 D叱.mentCede: A I lntroduction F已〕isaveryimportantrnaterialforanun1berof朴 ，Atambientcon ditionsithastherocksaltstruc- tureofNacl，andhasthepeculiarityofnotsh0winganyphase transitionatleastupto9oGPa[11.仆e w位stiterelatedstructureM宫(Fe)omagnesio切它stiteisbelievedtobepre.wn tin1argequantitiesinEarth’5 ， ，.… r. _ _。”_八 _________1一‘__21「 Themelting lowerrnan tle;atthe叨lystageofEarthSevolutlonaslgnlllcalltParL01r(久Jw筋 IllUILeli一 temperatureasafunction ofpr巴犯ureinth