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壓力對(duì)Ni3Pt電子結(jié)構(gòu)和力學(xué)性能的影響:第一性原理研究
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科技部國際科技合作項(xiàng)目(2011DFA50520);國家自然科學(xué)基金(51204147,51274175);山西省回國留學(xué)人員科研資助項(xiàng)目(2011-重點(diǎn)6,2013-81);山西省國際科技合作項(xiàng)目(2013081017,2012081013)


Pressure Effects on the Electronic Structure and Mechanical Properties of Ni3Pt: a First-Principles Study
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    摘要:

    采用基于第一性原理的平面波贗勢(shì)方法,研究了壓力對(duì)γ'-Ni3Pt電子結(jié)構(gòu)和力學(xué)性能的影響。本研究在0~50 GPa壓力范圍內(nèi)每隔5 GPa對(duì)γ'-Ni3Pt進(jìn)行一次加壓計(jì)算。計(jì)算結(jié)果表明:0 GPa壓力下的平衡晶格常數(shù)與他人的實(shí)驗(yàn)研究和理論計(jì)算結(jié)果十分一致;不同壓力下的總態(tài)密度和分波態(tài)密度表明化合物表現(xiàn)出金屬特性,且隨著壓力的增大,體系穩(wěn)定性先增強(qiáng)后減弱;此外,根據(jù)Voigt-Reuss-Hill(VRH)法計(jì)算了Ni3Pt的體積模量(B)、剪切模量(G)、楊氏模量(E)和泊松比(υ),發(fā)現(xiàn)隨著壓力的增大,Ni3Pt晶體的硬度提高,延性和塑性增強(qiáng)。研究表明,壓力對(duì)Ni3Pt電子結(jié)構(gòu)和力學(xué)性能的影響很大。

    Abstract:

    By the first-principles plane-wave pseudopotential method based on the density functional theory, the effects of pressure on the electronic structure and mechanical properties of γ'-Ni3Pt were studied. The first-principles calculations have been carried out on γ'-Ni3Pt as a function of pressure from 0 to 50 GPa with a step 5 GPa. The results indicate that the equilibrium lattice parameters under zero pressure are consistent with other experimental and theoretical data. The calculated total density of states and partial density of states under different pressures show that the compound exhibits metallic properties, and the stability of system increases first and then decreases with the increase of pressure. In addition, the bulk modulus (B), shear modulus (G), Young's modulus (E) and Poisson's ratio (υ) of Ni3Pt were calculated by the Voigt-Reuss-Hill method (VRH). It's found that the hardness and ductility of crystal are improved as the pressure increases. In short, it's calculated that the pressure has a marked impact on the electronic structure and mechanical properties of Ni3Pt.

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齊 雷,靳玉春,趙宇宏,侯 華,楊曉敏,韓培德.壓力對(duì)Ni3Pt電子結(jié)構(gòu)和力學(xué)性能的影響:第一性原理研究[J].稀有金屬材料與工程,2015,44(11):2751~2756.[Qi Lei, Jin Yuchun, Zhao Yuhong, Hou Hua, Yang Xiaomin, Han Peide. Pressure Effects on the Electronic Structure and Mechanical Properties of Ni3Pt: a First-Principles Study[J]. Rare Metal Materials and Engineering,2015,44(11):2751~2756.]
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  • 收稿日期:2014-11-20
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  • 在線發(fā)布日期: 2016-07-29
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