The Ideal Strengths of Superconducting MgCNi3 and CdCNi3
The Ideal Strengths of Superconducting MgCNi3 and CdCNi3
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超导 MgCNi3 和 CdCNi3 的理想强度
DOI：
10.1007/s10948-017-4518-2
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发表时间：
2018
影响因子：
1.8
通讯作者：
Liu Lili
中科院分区：
文献类型：
--
作者：
Zeng Xianshi;Wan Huijun;Guo Siling;Gou Qingdong;Wu Donglan;Wen Yufeng;Liu Lili
用第一性原理方法系统地计算了MgCNi3和CdCNi3超导体在（001）、（001）、（001）、（001）、（001）和（001）滑移系中拉伸变形和剪切变形时的应力-应变曲线，研究了MgCNi3和CdCNi3超导体的理想强度。<100><110><111><110>三个拉伸方向的理想强度按→ →的顺序降低，四个剪切滑移系的理想强度按→ →的顺序降低。<100><110><111> ( 110 ) < 1 ¯ 10 > → ( 111 ) < 11 2 ¯ > → ( 111 ) < 1 1 ¯ 0 > → ( 001 ) < 110 > 对于这两种超导体。发现它们的最低理想抗拉强度大于相应的最高理想剪切强度，这可以解释为什么这两种超导体都具有延展性。所得晶格常数和弹性性质与实验和理论值吻合较好。
The stress-strain curves under tensile deformation in the <100>, <110>, and <111> directions and under shear deformation in the (001)<110>,,, andslip systems have been systematically calculated by first-principles method to study the ideal strengths of superconducting MgCNi3and CdCNi3. The ideal strengths in the three tensile directions are found to be reduced in the order of <100> → <110> → <111> and those for the four shear slip systems in the order of ( 110 ) < 1 ¯ 10 > → ( 111 ) < 11 2 ¯ > → ( 111 ) < 1 1 ¯ 0 > → ( 001 ) < 110 > for both superconductors. Their lowest ideal tensile strengths are found to be larger than the corresponding highest ideal shear strengths, which could explain why both superconductors have the ductility. The obtained lattice constants and elastic properties coincide well with the the available experimental and theoretical values.