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首页> 外文期刊>Nature reviews Cancer >First-principles calculations of the effect of Ge content on the electronic, mechanical and acoustic properties of Li17Si4-x,Ge-x
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First-principles calculations of the effect of Ge content on the electronic, mechanical and acoustic properties of Li17Si4-x,Ge-x

机译：第一原理计算GE内容对Li17Si4-X，Ge-X的电子，机械和声学特性的影响

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The electronic, mechanical and acoustic properties of Li17Si4-xGex (x = 0, 2.3, 3.08, 3.53, and 4) have been investigated by using first-principles calculations based on the density functional theory (DFT). The research shows that the bulk modulus B, Young's modulus E, shear modulus G, and hardness H-v gradually decrease with the increasing Ge content. Li-17 Si4-xGex have the brittle nature from the analysis of B/G ratio and Cauchy pressure. The maximum Young's moduli are all along [1 1 0] plane, and the sequence of degree of anisotropic property is Li17Ge4 > Li17Si0.48Ge3.52 > Li17Si0.92Ge3.08 > Li17Si1.7Ge2.3 > Li17Si4. The analysis of acoustic velocity shows that all the sound velocities decrease with the increasing Ge content for Li17Si4-xGex (x = 0, 2.3, 3.08, 3.53, and 4), and the longitudinal wave along [111] direction is fastest for the studied compounds. Debye temperature Theta(D), v(t), and v(l) decrease with the increasing Ge content. The minimum thermal conductivity decreases with the increasing Ge content, and Li17Si4-xGex have low thermal conductivities and are not potential thermal conductors. The analysis of electronic properties indicates that Li-17 Si4-xGex have the metal nature and anisotropic electrical conductivity. The electric conduction is improved with the increasing Ge content.
机译：通过使用基于密度泛函理论（DFT）的第一原理计算，研究了Li17Si4-XGex（X = 0,2.3,3.08,3.53和4）的电子，机械和声学性质。该研究表明，随着GE含量的增加，散装模量B，杨氏模量，剪切模量G和硬度H-V逐渐减小。 Li-17 Si4-XGEx具有来自B / G比和Cauchy压力的分析中的脆性性质。最高杨氏的模突然均沿[110]平面，并且各向异性特性的程度为Li 17Ge4> Li17Si0.48Ge3.52> Li17Si0.92Ge3.08> Li17Si1.7Ge2.3> Li17Si4。声速分析表明，所有声速随着LI17SI4-XGEX的增加而降低（x = 0,2.3,3.08,3.53和4），并且沿着[111]方向的纵向波是最快的化合物。德比温度θ（d），v（t）和v（l）随着GE含量的增加而降低。最小导热率随着GE含量的增加而降低，Li17Si4-XGex具有低导热率并且不是潜在的热导体。电子特性的分析表明Li-17 Si4-Xgex具有金属性质和各向异性导电性。随着GE含量的增加，电导得到改善。

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