1-xYx(x = 0.0625, 0.125, 0.25和 0.5) 合金的力學(xué)常數(shù), 并對(duì)其力學(xué)特性進(jìn)行分析. 研究結(jié)果表明, W-Y合金的彈性常數(shù)、體模量、楊氏模量以及剪切模量隨Y的含量的增加而成非單調(diào)性減小, 表明Y對(duì)W材料的合金化降低了材料的機(jī)械強(qiáng)度. 然而, 基于力學(xué)特性B/G、泊松比ν和柯西壓力C"等分析, Y的合金化對(duì)W的延展性和韌性有明顯的提高. 當(dāng)Y的含量為0.25時(shí), 可有效改善W-Y合金的延展性和抵抗變形能力. 通過態(tài)密度分析,W-Y合金的金屬性隨Y含量的增加先減弱而后增強(qiáng)."/>

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W–Y二元合金力學(xué)性質(zhì)的第一性原理計(jì)算§
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南昌大學(xué)材料科學(xué)與工程學(xué)院,南昌大學(xué)材料科學(xué)與工程學(xué)院&南昌大學(xué)理學(xué)院物理系

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0733

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國(guó)家自然科學(xué)基金項(xiàng)目(面上項(xiàng)目,重點(diǎn)項(xiàng)目,重大項(xiàng)目)


Mechanical Properties of W–Y Alloys by First-Principles Calculations
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DepartmentSofSMaterialsSScienceSandSEngineering,SNanchangSUniversity,SJiangxi NanchangS,DepartmentSofSMaterialsSScienceSandSEngineering,SNanchangSUniversity,SJiangxi NanchangS

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    摘要:

    W-Y二元合金是一種具有潛力的核聚變裝置第一壁材料, 其力學(xué)性質(zhì)對(duì)材料的加工和應(yīng)用有重要影響. 然而, 目前文獻(xiàn)中對(duì)W-Y合金的力學(xué)性質(zhì)還鮮有報(bào)道. 因此, 本文采用基于密度泛函理論的第一性原理方法研究了釔的含量對(duì)W-Y二元合金力學(xué)性質(zhì)的影響, 精確計(jì)算了W1-xYx(x = 0.0625, 0.125, 0.25和 0.5) 合金的力學(xué)常數(shù), 并對(duì)其力學(xué)特性進(jìn)行分析. 研究結(jié)果表明, W-Y合金的彈性常數(shù)、體模量、楊氏模量以及剪切模量隨Y的含量的增加而成非單調(diào)性減小, 表明Y對(duì)W材料的合金化降低了材料的機(jī)械強(qiáng)度. 然而, 基于力學(xué)特性B/G、泊松比ν和柯西壓力C"等分析, Y的合金化對(duì)W的延展性和韌性有明顯的提高. 當(dāng)Y的含量為0.25時(shí), 可有效改善W-Y合金的延展性和抵抗變形能力. 通過態(tài)密度分析,W-Y合金的金屬性隨Y含量的增加先減弱而后增強(qiáng).

    Abstract:

    W-Y binary alloy has potential applications in the first wall material for nuclear fusion device. Mechanical properties have important effects on material processing and application. However, the mechanical properties of W-Y alloy are rarely reported in the literature. In this paper, the effect of yttrium contents on the fundamental mechanical properties of W-Y alloys has been studied by using first-principles method based on the density functional theory. The mechanical constants of W1-xYx (x=0.0625,0.125,0.25,0.5) alloys were calculated for different compositions in solid solution model. According to the calculated mechanical constants, the mechanical properties are analyzed. Our results show that the elastic constants, bulk modulus, Young’s modulus and shear modulus of W-Y alloys decrease non-monotonically with the increase of Y concentration, indicating that the doped Y decreases the mechanical strength of W materials. Based on the mechanical characteristic, such as B/G, Poisson’s ratio ν and Cauchy pressure C", the ductility and toughness of the W-Y alloys are significantly improved with the increase of Y concentration. When the Y contents reaches 0.25, the resistant and ductility of W-Y alloy are largely enhanced. Through the analysis of the density of states, W-Y alloy metallic properties begin decreases and then increases as the concentration of Y increases.

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姜迪友,劉三秋. W–Y二元合金力學(xué)性質(zhì)的第一性原理計(jì)算§[J].稀有金屬材料與工程,2016,45(11):2895~2901.[JIANG Di-You, LIU San-Qiu. Mechanical Properties of W–Y Alloys by First-Principles Calculations[J]. Rare Metal Materials and Engineering,2016,45(11):2895~2901.]
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  • 收稿日期:2015-05-20
  • 最后修改日期:2015-07-23
  • 錄用日期:2015-10-13
  • 在線發(fā)布日期: 2016-12-08
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