Mechanical Stability of Crystal Lattice of Metal Al
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摘要: 用嵌入原子勢(EAM)表達的晶體結構力學穩定性判據肯定了AVoter等人給出的鋁原子的嵌入原子勢的可靠性,計算了鋁單晶體的力學性質,鋁單晶沿[100]方向受單軸外力作用,當外力為壓應力時,其結構發生轉變,產生兩個不穩定的新結構相BCC和BCT;外力為張應力時,鋁單晶產生均勻形變,其形變達14.42%時材料斷裂,相應的理論拉伸強度為0.64×104MPa。由計算結果確定了與鋁原子EAM勢的適用范圍相對應的α1取值范圍為0.358~0.473nm。Abstract: A mechanical stability criteria is used to investigate the mechanical propoties of metal Al.The method is applied to calculate the tension strength of Al crystal by the EAM potential proposed by A Voter et al when the crystal is subjected to an uniaxial tension or compression along[100] direction.Under compression the crystal structure is transformed from FCC into BCC and then from BCC into BCT.The BCC and BCT structures are unstable.Under tension the crystal is destroyed,when the thoeretical strain arrives at 14.42% and the corresponding theoretical strength is 0.64×104 MPa.From above calculations it is obtained that when the strain of the deformed crystal is out of the range from-11.56% to 14.42%,the EAM potential is not suitible to describe the mechanical properties of metal Al.
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