(1. 東南大學(xué) 材料科學(xué)與工程學(xué)院，南京 211189；
2. 東南大學(xué) 江蘇省先進(jìn)金屬材料高技術(shù)研究重點(diǎn)實(shí)驗(yàn)室，南京 211189；
3. 南京大學(xué) 化學(xué)化工學(xué)院，南京 210093)
摘 要: 采用基于密度泛函理論(DFT)的投影綴加波方法研究單斜晶體FeZn13、CoZn13和MnZn13的彈性性質(zhì)和電子結(jié)構(gòu)。利用應(yīng)力-應(yīng)變法結(jié)合廣義梯度近似(GGA)和局域密度近似(LDA)計(jì)算3種單斜晶體的13個(gè)獨(dú)立彈性常數(shù)；采用Voigt-Reuss-Hill模型計(jì)算得到多晶體的體積模量、切變模量和彈性模量。結(jié)果表明：采用GGA所得晶格參數(shù)與實(shí)驗(yàn)值吻合；基于GGA計(jì)算出FeZn13、CoZn13和MnZn13的彈性常數(shù)，并求得相應(yīng)的體積模量、切變模量和彈性模量；計(jì)算所得FeZn13的彈性模量為103.7 GPa，與實(shí)驗(yàn)值基本吻合；同時(shí)，F(xiàn)eZn13與Zn兩相之間彈性模量具有良好匹配性；FeZn13、CoZn13和MnZn13三者具有相近的彈性常數(shù)、彈性模量和相似的電子結(jié)構(gòu)，且三者均滿(mǎn)足單斜晶體的穩(wěn)定性判據(jù)。
關(guān)鍵字: FeZn13；CoZn13；MnZn13；單斜晶體；第一性原理；彈性性能；電子結(jié)構(gòu)
（1. School of Materials Science and Engineering, Southeast University, Nanjing 211189, China;
2. Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, China;
3. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China）
Abstract:The elastic properties and electronic structures of FeZn13, CoZn13 and MnZn13 were studied by using first-principle based on the density functional theory (DFT). Stress-strain approach with the generalized gradient approximation (GGA) and local density approximation (LDA) was used to calculate the 13 independent elastic constants. The bulk modulus, shear modulus and elastic modulus were assessed through the Voigt-Reuss-Hill approximations. The results show that lattice constants calculated by GGA fit for the experimental values. The elastic constants of FeZn13, CoZn13 and MnZn13 were calculated by GGA, and the bulk modulus, shear modulus and elastic modulus were assessed from results through the Voigt-Reuss-Hill approximations. The calculated elastic modulus of FeZn13 is 103.7 GPa, which is identical with the experimental values. The elastic properties of FeZn13 can match well with that of Zn. The elastic constants, elasticity moduli and electronic structures of FeZn13, MnZn13 and CoZn13 are very close, and the elastic constants of them all satisfy stability conditions.
Key words: FeZn13; CoZn13; MnZn13; monoclinic crystal; first-principle; elastic property; electronic structure
