Cr原子数分数对β0Ti50稳定性和弹性性质影响.docVIP

Cr原子数分数对β0Ti50稳定性和弹性性质影响 　　摘要:采用基于密度泛函理论的第一原理赝势平面波方法,计算了B2??Ti????50??(Al??????50-??x????Cr????x),x??=6.25,9.375,12.5,18.75,25晶体的能量、电子结构和弹性常数,并通过合金形成热、结合能、Born稳定性判据、Cauchy压力参数??(C????12??-C????44??)和B/C????44????比值,表征和评判了Cr原子数分数对B2型TiAl??Cr合金相稳定性、强度与韧脆化倾向的影响.结果表明:当Cr原子数分数大于9.0%时,B2??Ti????50??(Al????50-??x????Cr????x??)相才能稳定存在,且稳定性随Cr原子数分数增加而升高;同时,随Cr原子数分数增加,合金的体积模最??B,剪切模量G和弹性模量E??也增大;当Cr原子数分数大于12.5%时,其韧化效果变好.通过电子态密度和价电子密度分布图的比较与分析,初步解释了Cr原子数分数对B2??Ti????50??(Al????50-??x????Cr????x??)相结构稳定性的影响及其强韧化作用. 　　关键词:相结构稳定性;弹性性质;第一原理计算;β??0??TiAl??Cr合金 　　中图分类号:TG146.2文献标识码:A 　　InfluenceofCrAtomicConcentrationontheStabilityandElasticPropertiesofβ??0??Ti??????50??(Al????50-??x????Cr????x??)Alloys 　　LIChuang,ZENGXian??bo,YANKun??kun,PENGLi,PENGPing 　　(CollegeofMaterialsScienceandEngineering,HunanUniv,Changsha,Hunan410082,China) 　　Abstract:Byusingthefirst??principlespseudo??potentialplanewavemethod,theenergies,electronicstructuresandelasticconstantsofB2??Ti????50??(Al????50-??x????Cr????x)(x??=6.25,9.375,12.5,18.75,25)crystalswerecalculated.ThephasestabilityofB2??Ti????50??(Al????50-??x????Cr????x??)crystalswasinvestigatedwiththeheatofformation,bondingenergyandBornCriterionofstability.Andtheductile/brittlebehaviorsofβ??0??Ti????50??(Al????50-??x????Cr????x??)alloyswerealsocharacterizedandassessedwiththeCauchypressureparameter??(C????12??-C????44??)??andthe??G/B??ratio.TheresultshaveshownthatB2??Ti????50??(Al????50-??x????Cr????x??)crystalsareunstableifCratomconcentrationlowerthan9.0%.Thebulkmodulus??B??,shearmodulus??G??andYoung’smodulus??E??ofTi????50??(Al????50-??x????Cr????x??)alloysincreasewiththeincreaseofCr,andtheductilityisobviouslyimprovedas??x??largerthan12.5,comparedwithγ??TiAlalloy.FortheinfluenceofCradditiononthestabilityofβ????0??TiAl??Cralloysanditsstrengtheningandtougheningeffect,areasonableexplanationwasgivenonthebasisofthedensityofstates(DOS)andelectronicdensitydistributionofB2??Ti????50??(Al????50-??x????Cr????x??)crystals. 　　Keywords:phasestability;e