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AgAuPd中熵合金力學、熱力學和電學性質(zhì)的第一性原理研究
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云南大學 材料與能源學院 材料基因工程研究中心

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國家自然科學基金資助(項目號51801179),云南省重大科技專項(2019ZE001-1,202002AB080001-6),云南大學教改項目(2021Y35)


First-principles studies on mechanical, thermodynamic and electrical properties of AgAuPd medium entropy alloy
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Materials Genome Institute of School of Materials and Energy,Yunnan University

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    摘要:

    在微電子封裝領域,鍵合Ag線具有較好的電學性能優(yōu)勢被廣泛應用,但純銀線因存在強度低、高溫易失效等缺點不能滿足大功率器件的使用,因此本工作擬通過設計等原子比AgAuPd中熵合金作為替代純Ag線的新型鍵合材料。本文通過SQS模型構建了等原子比AgAuPd中熵合金晶體模型,利用第一性原理計算了AgAuPd中熵合金在不同壓力下的彈性性質(zhì)(彈性常數(shù)、彈性模量、剪切模量)、熱力學性質(zhì)和電子結構。預測出AgAuPd中熵合金隨壓力的增加具有較好的結構穩(wěn)定性、良好的塑性、高溫穩(wěn)定性以及優(yōu)良的導電性,具有成為鍵合材料的潛力。利用第一性原理計算AgAuPd中熵合金加壓下的力學、熱力學和電學性質(zhì),對開發(fā)新型鍵合Ag基絲具有一定的理論指導意義。

    Abstract:

    Ag bonding wires are widely applied to the field of microelectronic packaging because of their good electrical properties. However, pure Ag wires possess the disadvantages of low strength and high temperature failure, and can not be used in high power devices. Therefore, we try to design an equal atomic AgAuPd medium entropy alloy as new bonding material to replace pure Ag wires. In this work, based on the SQS model, the crystal structure of AgAuPd medium entropy alloy is established. The elastic properties (elastic constants, elastic modulus, shear modulus), thermodynamic properties and electronic structure of AgAuPd medium entropy alloy under different pressures are calculated by first principle. It can be predicted that AgAuPd medium entropy alloy has good structural stability, good plasticity, high temperature stability and good conductivity with increasing of pressure. AgAuPd medium entropy alloy has great potential to become a bonding material. Through using the first principle to calculate the mechanical, thermodynamic and electrical properties of AgAuPd medium entropy alloy under different pressure, it has certain theoretical significance for the development of new Ag base bonding wires.

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張順猛,熊凱,靳誠臣,孫澤鵬,李偉,毛勇. AgAuPd中熵合金力學、熱力學和電學性質(zhì)的第一性原理研究[J].稀有金屬材料與工程,2022,51(12):4533~4541.[Shunmeng Zhang, Kai Xiong, Chengchen Jin, Zepeng Sun, Wei Li, Yong Mao. First-principles studies on mechanical, thermodynamic and electrical properties of AgAuPd medium entropy alloy[J]. Rare Metal Materials and Engineering,2022,51(12):4533~4541.]
DOI:10.12442/j. issn.1002-185X.20210967

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歷史
  • 收稿日期:2021-11-07
  • 最后修改日期:2022-01-10
  • 錄用日期:2022-02-09
  • 在線發(fā)布日期: 2023-01-19
  • 出版日期: 2022-12-30