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53.HongmeiChen,LeiZhang,JianhuiBao,HuiGuo,XiaomaTao,YifangOuyang,TheeffectofgrainboundaryenergyontheamorphousformingcompositionrangeofZr-Fe-Alternarysystem,JournalofNon-CrystallineSolids(Accepted2015)
52.LeiZhang,RongchengWang,XiaomaTao,HuiGuo,HongmeiChen,YifangOuyang,FormationenthalpiesofAl–Fe–Zr–NdsystemcalculatedbyusinggeometricandMiedema'smodels,PhysicaB:CondensedMatter,Volume463,15April2015,Pages82-87
51.XiaomaTao,ZifengGuo,RongchengWang,HongmeiChen,YifangOuyang,Investigationofthermophysical,electronicandlatticedynamicpropertiesforCaX2Si2(X=Ni,Zn,Cu,Ag,Au)viafirst-principlescalculations,ComputationalMaterialsScience102(2015)167–173
50.L.H.Huang;Q.Chen;Y.He;X.M.Tao;G.M.Cai;H.S.Liu;Z.P.Jin，ThermodynamicmodelingofFe–Ti–Bisystemassistedwithkeyexperiments,CALPHAD,Volume46,September2014,Pages34–41
49.ChangLi,DongxuLi,XiaomaTao,HongmeiChen,YifangOuyang,MoleculardynamicssimulationofdiffusionbondingofAl-Cuinterface,ModellingSimul.Mater.Sci.Eng.22(2014)065013(11pp)
48.HuiFeng,MinZhang,HongmeiChen,JianlieLiang,XiaomaTao,YifangOuyang,YongDu,ExperimentalInvestigationonPhaseEquilibriaintheAl-Fe-YSystemat773K,JournalofPhaseEquilibriaandDiffusion,35(3),pp256-261,2014/6
47.BaoZhang,AnumalasettyV.Nagasekhar,XiaomaTao,YifangOuyang,CarlosH.Cáceres,MarkEaston,StrengtheningbythepercolatingintergranulareutecticinanHPDCMg–Cealloy,MaterialsScience&EngineeringA599(2014)204–211
46.H.Q.Dong,V.Vuorinen,X.M.Tao,T.Laurila,M.Paulasto-Kröckel,ThermodynamicreassessmentofAu-Cu-Snternarysystem,JournalofAlloysandCompounds,Volume588,5March2014,Pages449–460
45.HuiFeng,HongmeiChen,YifangOuyang,XiaomaTao,JianlieLiang,YongDu，ExperimentalInvestigationoftheAl-Fe-NdSystemat773K,JournalofPhaseEquilibriaandDiffusion,February2014,Volume35,Issue1,pp86-92
44.S.S.Dong,S.G.Liu,X.M.Tao,F.H.Xiao,L.H.Huang,F.Yang,Y.He,Q.Chen,H.S.Liu,Z.P.Jin,ThermodynamicOptimizationofCo-GeBinarySystem,ThermochimicaActa,Volume572,20November2013,Pages94-100
43.JuanLi,XiaomaTao,SisiDong,FengYang,HuashanLiu,ZhanpengJin,FengZheng,ThermodynamicassessmentofSn–Cu–Cesystem,Calphad,Volume43,December2013,Pages124-132
42.GuanglongXu,YuwenCui,LijunZeng,XiaomaTao,LibinLiu,andZhanpengJin,ExperimentalinvestigationandthermodynamicmodelingfortheMg-Nd-Srsystem,MetallurgicalandMaterialsTransactionsA,Volume:44AIssue:13,December2013,Pages:5634-5641
41.H.Q.Dong,X.M.Tao,T.Laurila,V.Vuorinen,M.Paulasto-Kröckel,ThermodynamicmodelingofAu-Ce-Snternarysystem,Calphad,Volume42,September2013,Pages38-50
40.RanLi,YihuaZhong,ChaoHuang,XiaomaTao,YifangOuyang,Surfaceenergyandsurfaceself-diffusionofAlCalculatedbyembeddedatommethod,PhysicaB:CondensedMatter,Volume422,1August2013,Pages51–55
39.HuiFeng,HuiGuo,XiaomaTao,HongmeiChen,YifangOuyang,YongDu,YuehuiHe,ExperimentalInvestigationoftheAl-Fe-GdSystemat773K,JournalofPhaseEquilibriaandDiffusion:Volume34,Issue2(2013),Page116-121
38.XiaomaTao,JunqiangZhu,HuiGuo,YifangOuyang,YongDu,Phasestability,thermodynamicandmechanicalpropertiesofAlZr2,FeZr2andAl2FeZr6fromfirst-principlescalculations,JournalofNuclearMaterials,Volume440,Issues1–3,September2013,Pages6-10
37.YifangOuyang,FenglianLiu,TongLu,XiaomaTao,YongDu,YuehuiHe,First-principlesinvestigationofthemechanical,electronicandthermophysicalpropertiesofQ-phaseinAl–Mg–Si–Cualloys,ComputationalMaterialsScience,Volume67,February2013,Pages334-340
36.XingxiuLi,XiaomaTao,HongmeiChen,YifangOuyang,YongDu,ThepressuredependenceofelasticandlatticedynamicspropertiesofAlAsfromabinitiocalculations,Chin.Phys.BVol.22,No.2(2013)026201
35.YifangOuyang,XiaofengTong,ChangLi,HongmeiChen,XiaomaTao,TilmannHickel,YongDu,ThermodynamicandphysicalpropertiesofFeAlandFe3Al:anatomisticstudybyEAMsimulation,PhysicaB:CondensedMatter,Volume407,Issue23,1December2012,Pages4530-4536
34.XiaomaTao,ChenChen,ShenlingLi,YifangOuyang,YongDu,Theelectronic,mechanicalandthermodynamicpropertiesofTiSiYfromfirst-principlescalculations,ComputationalMaterialsScience,Volume65,December2012,Pages485-489
33.XiaomaTao,JiongYang,LiliXi,YifangOuyang,First-principlesinvestigationofthethermo-physicalpropertiesofCa3Si4,JournalofSolidStateChemistry,Volume194,October2012,Pages179–187
32.PhilippeJund,RomainViennois,XiaomaTao,KingaNiedziolkaandJean-ClaudeTédenac,Physicalpropertiesofthermoelectriczincantimonideusingfirst-principlescalculations,Phys.Rev.B85,224105(2012)[13pages]
31.XingxiuLi,XiaomaTao,RanLi,HongmeiChen,YifangOuyang,YongDu,LatticedynamicspropertiesofXAs(X=Al,GaandIn)withzinc-blendestructurefromfirst-principlescalculations,JournalofPhysicsandChemistryofSolids,Volume73,Issue8,August2012,Pages1034-1039
30.XiaomaTao,YuzhuLiu,RongchengWang,YifangOuyang,YongDu,YuehuiHe,First-principlesinvestigationsofelastic,electronicandthermodynamicpropertiesofAl12X(X=Mo,WandRe),Intermetallics,Volume24,May2012,Pages15-21
29.XiaomaTao,HongmeiChen,XiaofengTong,YifangOuyang,PhilippeJundandJean-ClaudeTedenac,Structural,electronicandelasticpropertiesofV5Si3phasesfromfirst-principlescalculations,ComputationalMaterialsScience,Volume53,Issue1,February2012,Pages169-174
28.H.Q.Dong,X.M.Tao,T.Laurila,M.Paulasto-Kröckel,ThermodynamicassessmentofAu-HoandAu-Tmbinarysystems,CALPHAD:ComputerCouplingofPhaseDiagramsandThermochemistry37(2012)87–93
27.R.Viennois,X.Tao,P.JundandJ.-C.Tedenac,StabilityandThermoelectricPropertiesofTransition-MetalSilicides,JournalofElectronicMaterials,2011,Volume40,Number5,Pages597-600
26.H.Q.Dong,X.M.Tao,H.S.Liu,T.Laurila,M.Paulastro-Kröckel,ThermodynamicassessmentofAu–LaandAu–Erbinarysystems,JournalofAlloysandCompounds,Volume509,Issue13,31March2011,Pages4439-4444
25.XiaomaTao,HongmeiChen,XingxiuLi,YifangOuyang,ShuzhiLiao,Themechanical,electronicstructureandthermodynamicpropertiesforB2-AgREstudiedfromfirst-principles,PhysicaScripta,volume83(2011)045301(9pp)
24.XiaomaTao,YifangOuyang,HuashanLiu,YuanpingFeng,YongDu,ZhanpengJin,Phasestabilityofmagnesium-rareearthbinarysystemsfromfirst-principlescalculations,JournalofAlloysandCompounds,Volume509,Issue24,16June2011,Pages6899-6907
23.PhilippeJund,XiaomaTao,RomainViennoisandJean-ClaudeTédenac,Effectofdopingonthethermoelectricpropertiesofthalliumtelluridesusingfirstprinciplescalculations,SolidStatePhenomenaVols.172-174(2011)pp985-989
22.G.M.Cai,X.M.Tao,L.M.Su,F.Zheng,D.Q.Yi,X.L.Chen,Z.P.Jin,Structure,thermalstabilityandpropertiesofLi3Sc(BO3)2,JournalofSolidStateChemistry,Volume184,Issue1,January2011,Pages115-122
21.YifangOuyang,FenglianLiu,HongmeiChen,XiaomaTao,YongDu,YuehuiHe,Thestructuralstability,elasticconstantsandelectronicstructureofAl-Srintermetallicsbyfirst-principlescalculations,PhysicaB:CondensedMatter,Volume406,Issue19,1October2011,Pages3681-3686
20.XiaomaTao,PhilippeJund,RomainViennoisandJean-ClaudeTedenac,PhysicalPropertiesofThallium-TelluriumBasedThermoelectricCompoundsusingFirst-PrinciplesSimulations,theJournalofPhysicalChemistryA,2011,115(31),pp8761–8766
19.LigangZhang,PatrickJ.Masset,XiaomaTao,GuoxingHuang,HaitangLuo,Libin.Liu,ZhanpengJin,ThermodynamicdescriptionoftheAl-Cu-Yternarysystem,Calphad,Volume35,Issue4,December2011,Pages574-579
18.XiaomaTao,PhilippeJund,CatherineColinetandJean-ClaudeTedenac,First-principlesstudyofthestructural,electronicandelasticpropertiesofW5Si3,Intermetallics,Volume18,Issue4,April2010,Pages688-693
17.Y.J.Yang,X.M.Tao,W.ZZhu,Z.H.Long,H.S.Liu,Z.P.Jin,First-principlescalculationassistedthermodynamicmodelingofTi-Co-CuTernarysystem,JournalofMaterialsSciences&Technology,Volume26,Issue4,April2010,Pages317-326
16.FenglianLiu,FeiGuo,HongmeiChen,YifangOuyang,XiaomaTao,YuanpingFeng,YongDu,Elasticconstantsandthermo–physicalpropertiesofAl–Mg–Siprecipitatesfromfirst–principlescalculations,InternationalJournalofMaterialsResearch,101(11)1392–1397(2010)
15.YifangOuyang,XiaomaTao,FanjiangZeng,HongmeiChen,YongDu,YuanpingFeng,YuehuiHe,First-principlescalculationsofelasticandthermo-physicalpropertiesofAl,Mgandrareearthlanthanideelements,PhysicaB:CondensedMatter,Volume404,Issue16,1August2009,Pages2299-2304
14.Z.H.Long,X.M.Tao,W.J.Zhu,H.S.Liu,Z.P.Jin,First-PrincipleCalculationAssistedThermodynamicAssessmentofthePt–PbSystem,Journalofphaseequilibriaanddiffusion,Volume30,Number4(2009)318-322
13.H.Q.Dong,S.Jin,L.G.Zhang,J.S.Wang,X.M.Tao,H.S.Liu,Z.P.Jin,ThermodynamicAssessmentoftheAu-Co-SnTernarySystem,JournalofElectronicMaterials,Vol.38,No.10(2009)2158-2169
12.J.S.Wang,S.Jin,W.J.Zhu,H.Q.Dong,X.M.Tao,H.S.Liu,Z.P.Jin,First-PrincipleCalculationAssistedThermodynamicAssessmentofthePt-Ga-GeTernarySystem,CALPHAD,Volume33,Issue3,September2009,Pages561-569
11.XiaomaTao,PhilippeJund,CatherineColinetandJean-ClaudeTedenac,PhasestabilityandphysicalpropertiesofTa5Si3compoundsfromfirst-principlescalculations,PhysicalReviewB,80(2009)104103
10.YifangOuyang,XiaomaTao,HongmeiChen,YuanpingFeng,YongDu,YongLiu,First-principlecalculationsofmechanicalandthermodynamicpropertiesoftheLavesC15-Mg2RE(RE=La,Ce,Pr,Nd,Pm,Sm,Gd),Computationalmaterialsscience,Volume47,Issue2,December2009,Pages297-30
9.XiaomaTao,YifangOuyang,HuashanLiu,YuanpingFeng,YongDu,ZhanpengJin,First-principlescalculationsofthethermodynamicandelasticpropertiesoftheL12-basedAl3RE(RE=Sc,Y,La-Lu),InternationalJournalofMaterialResearch,Volume99,Issue6,June2008,Pages582-588
8.XiaomaTao,YifangOuyang,HuashanLiu,FanjiangZeng,YuanpingFeng,YongDu，ZhanpengJin,AbinitiocalculationofthetotalenergyandelasticpropertiesofLavesphaseC15Al2RE(RE=Sc,Y,La,Ce-Lu),ComputationalMaterialsScience,Volume44,Issue2,December2008,Pages392-399
7.X.M.Tao,H.Wang,W.J.Zhu,H.S.Liu,Y.F.Ouyang,Z.P.Jin,ThermodynamicdescriptionoftheMg-Eubinarysystem,CALPHAD,Volume32,Issue3,September2008,Pages462-465
6.XiaomaTao,YifangOuyang,HuashanLiu,XiapingZhong,YuanpingFeng,YongDu,ZhanpengJin,ElasticconstantsofB2-MgRE(RE=Sc,Y,La-Lu)calculatedwithfirst-principles,SolidStateCommunication,Volume148,Issues7-8,November2008,Pages314-318
5.YifangOuyang,XiaomaTao,YuanpingFeng,YongDu,andXiapingZhong,First-principlescalculationsofelasticcontentsofD03-Mg3RE(RE=Sc,Y,La,Ce-Lu),PhysicaScripta,Volume78(2008)065601(6pp)
4.XiaomaTao,YifangOuyang,HuashanLiu,FanjiangZeng,YuanpingFeng,ZhanpengJin,AbinitiocalculationsofmechanicalandthermodynamicpropertiesfortheB2-basedAlRE,ComputationalMaterialsScience,Volume40,Issue2,August2007,Pages226-233
3.XiaomaTao,YifangOuyang,HuashanLiu,FanjiangZeng,YuanpingFeng,ZhanpengJin,CalculationofthethermodynamicpropertiesofB2AlRE(RE=Sc,Y,La,Ce-Lu),PhysicaB:CondensedMatter,Volume399,Issue1,1October2007,Pages27-32
2.HuashanLiu,HangWang,WenjunZhu,XiaomaTao,ZhanpengJin，PredictionofFormationofIntermetallicCompoundsintheDiffusionCouples,JournalofmaterialsResearch,Volume22,Issue6,Jun2007,Pages1502-1511
1.YifangOuyang,XiapingZhong,XiaomaTao,AgeneralembeddedatommethodandapplicationtopredictionforthermodynamicpropertiesofFe-Eusystem,MaterialScienceForum,Vol.502,(2005)57-62；
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