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體心立方金屬鎢Ⅱ型微觀裂紋的多尺度模擬研究
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復(fù)旦大學(xué) 航空航天系

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中圖分類號:

O34

基金項目:

國家自然科學(xué)基金項目(面上項目,重點項目,重大項目)


The Multiscale Simulation of ModeⅡAtomistic Crack in BCC Tungsten
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Department of Aeronautics and Astronautics, Fudan University

Fund Project:

The National Natural Science Foundation of China

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    摘要:

    本文采取多尺度準(zhǔn)連續(xù)介質(zhì)計算模擬方法(quasi-continuum method, QC),對納米量級體心立方(body-centered-cubic, BCC)金屬鎢Ⅱ型裂紋尖端缺陷生成和破壞過程進(jìn)行計算模擬,得到系統(tǒng)的載荷位移曲線,以及加載過程中裂紋尖端原子位移圖像。憑借QC方法的原子精確和較高的計算效率,共觀察到了裂紋尖端五次全位錯形核和發(fā)射現(xiàn)象。模擬結(jié)果表明,宏觀載荷位移曲線各突降點對應(yīng)的微觀本質(zhì)是裂紋尖端位錯的形核和發(fā)射;位錯的運動具有不連續(xù)性和周期性等特點;位錯數(shù)量不斷增加和快速運動最終導(dǎo)致Ⅱ型裂紋開裂和破壞。根據(jù)模擬結(jié)果,定量化統(tǒng)計得到全位錯位置和加載位移的關(guān)系曲線,說明了位錯的運動規(guī)律:全位錯會在裂紋尖端穩(wěn)定位置形核,并且后續(xù)會有不連續(xù)的周期性發(fā)射;新位錯的形核會導(dǎo)致原位錯的發(fā)射,并且隨著全位錯數(shù)量的增加,位錯整體運動速度加快。最后,根據(jù)不穩(wěn)定層錯能理論和微觀尺度的力平衡方程,對位錯形核的初始位置做了理論計算,并對位錯運動規(guī)律進(jìn)行機理分析,得到的理論結(jié)果與模擬結(jié)果相一致,驗證了模擬結(jié)果的正確性。

    Abstract:

    Atomistic cracks have been the subject of material intensive research in recent years due to the fast development of nanomaterials. In order to have a better understanding of the fracture mechanisms of body-centered-cubic (BCC) metal, the multiscale quasi-continuum method (QC) is employed to analyze the nano-sized crack of BCC tungsten. The mode Ⅱ crack of Tungsten(W) in {110} planes along the [111] direction is simulated. The load-displacement curve and atom displacement images for each loading step are presented. The generation of partial dislocations, the nucleation and emission of perfect dislocations and the movement of dislocations in crack tip have been observed. Simulation results show that partial dislocations will produce before perfect dislocation nucleation; each drop point of the load-displacement curve corresponds to the nucleation and emission of a perfect dislocation; dislocation nucleation happens several times along with the dislocation launching; the increasing number and rapid movement of dislocations eventually lead to mode Ⅱ fracture. According to the simulation results, the curve of dislocation position vs. displacement is presented, and the movement characteristics of dislocations are analyzed. The results show that all the dislocations will launch after a new dislocation nucleation, indicating that a new dislocation nucleation will promote dislocation movement, and dislocation movement will speed up with the increase in the number of dislocations. In addition, the phenomenon and mechanism of dislocation in BCC metal is analyzed according to the theory of crystallology and Rice’ theory of unstable stacking fault energy. Finally, the forces on and between dislocation are discussed. By calculating the force balance equation in microscale, the initial equilibrium position of the dislocation is forecasted, and the movement mechanism of dislocations near the crack tip is explained, which coincides well with the simulation results.

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引用本文

杜浩,倪玉山.體心立方金屬鎢Ⅱ型微觀裂紋的多尺度模擬研究[J].稀有金屬材料與工程,2018,47(12):3721~3729.[Du Hao, Ni Yu-shan. The Multiscale Simulation of ModeⅡAtomistic Crack in BCC Tungsten[J]. Rare Metal Materials and Engineering,2018,47(12):3721~3729.]
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  • 收稿日期:2017-04-06
  • 最后修改日期:2017-09-29
  • 錄用日期:2017-10-12
  • 在線發(fā)布日期: 2019-01-04
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