v-5cr-5ti合金的第一性原理研究-study on the first principle of v - 5cr - 5ti alloy.docxVIP

AbstractV-5Cr-5Tialloy,withexcellentmechanicalproperties,oxidationresistance,hightemperatureperformance,neutronirradiationresistanceandgoodmachinability,etc.,hasbecomeidentifiedasaleadingcandidatematerialforfirst-wallandblanketcomponentsofthefusionreactor.Todate,therelationbetweenmicrostructureandproperties,theeffectofimpurityatomsonV-5Cr-5Tialloyarelackofunderstandingandresearching.So,Thisthesisisbasedonthedensity-functionaltheory,themechanicalandthermodynamicpropertiesofV-5Cr-5Tialloyarestudiedbyusingthefirst-principlescalculationmethodattheatomiclevel,andthebehavioralofimpurityatoms(C,N,O)o