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Cr、V在Ti-Al系合金中合金化效應(yīng)的理論研究
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國家自然科學(xué)基金(50874079);山西省教育廳項(xiàng)目 (20080010);山西省自然科學(xué)基金(2009021026);太原市科技項(xiàng)目(100115105)


Theoretical Study on the Alloying Effect of Cr, V in Ti-Al Alloys
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    摘要:

    采用第一性原理贗勢平面波方法研究了合金元素Cr、V對Ti-Al系合金電子結(jié)構(gòu)的影響,計(jì)算了含Cr、V的Ti-Al系合金的總能量、結(jié)合能、力學(xué)性能、電荷密度、態(tài)密度,從理論上解釋了在Ti-Al系合金中固溶合金元素Cr、V后其性能得到改善的原因。計(jì)算結(jié)果表明,隨著合金元素Cr(0~25at%)、V(0~25at%)含量的增加,合金的結(jié)合能絕對值逐漸增大,結(jié)構(gòu)穩(wěn)定性逐漸增強(qiáng);切變模量G和楊氏模量E都逐漸增大,但提高的幅度逐漸減小。原因主要是固溶的Cr使合金中Cr 3d、Al 3p和Ti 3d電子相互雜化,V使合金中V 3d、Ti 3d和Al 3p電子相互雜化,合金的結(jié)合能力增強(qiáng)。

    Abstract:

    The electronic structures of Ti-Al alloys with Cr, V addition were studied using the first-principle pseudopotential plane-wave method. The total energy, cohesive energy, mechanical property, the charge density and density of states of the alloys were calculated, and the reason that the mechanical property was improved after Cr, V infiltration in Ti-Al alloys in terms of theory was explained. The results show that with the alloying elements Cr (0-25at%), V (0-25at%) content increasing, the absolute value of cohesive energy of the alloys becomes larger and the structure is more stable; the values of shear modulus G and Young’s modulus E increase, but the increment gradually decrease. The main reason is that the addition of Cr in the alloys enhances reciprocal hybridization of Cr 3d, Al 3p and Ti 3d, while V in the alloys enhances reciprocal hybridization of V 3d, Ti 3d and Al 3p, and the alloys’ binding capacity is increased.

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古向陽,韓培德,張彩麗,賀志勇,董明慧,薛金祥,劉燕萍. Cr、V在Ti-Al系合金中合金化效應(yīng)的理論研究[J].稀有金屬材料與工程,2012,41(3):437~441.[Gu Xiangyang, Han Peide, Zhang Caili, He Zhiyong, Dong Minghui, Xue Jinxiang, Liu Yanping. Theoretical Study on the Alloying Effect of Cr, V in Ti-Al Alloys[J]. Rare Metal Materials and Engineering,2012,41(3):437~441.]
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  • 收稿日期:2011-03-28
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