外压条件下TaN及Ta-Si-N结构相变的第一性原理研究
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摘要
利用基于第一性原理密度泛函理论的赝势平面波方法,对TaN、Ta-Si-N的B1型(NaCl)和B2型(CsCl)复合结构在压力下的的力学常数、体积-能量关系、焓-压关系以及声子色散关系图进行了计算和研究,并分析了他们的相对稳定性.根据计算结果,推断在90—110 GPa左右压力时,TaN薄膜将会发生由B1型向B2型的相变,且材料脆性增加;当压力在190—200GPa的范围内,Ta-Si-N薄膜也将发生B1→B2型的结构转变,由延展性材料压变为脆性材料.
The mechanical constants,volume energy curve,enthaly-pressure relation,phonon dispersion relations and relative stability of B1 and B2 types of TaN and Ta-Si-N films under pressures were calculated and studied using the plane wave pseudopotential method based on density functional theory(DFT).The results show that the phase transition of TaN film from B1 type to B2 type may occur in the pressure range of 90-110 GPa and material would become more brittle;B1 type of Ta-Si-N film would transform into B2 type in 190-200 GPa and it would be pressured into brittle material from ductile one.
The mechanical constants,volume energy curve,enthaly-pressure relation,phonon dispersion relations and relative stability of B1 and B2 types of TaN and Ta-Si-N films under pressures were calculated and studied using the plane wave pseudopotential method based on density functional theory(DFT).The results show that the phase transition of TaN film from B1 type to B2 type may occur in the pressure range of 90-110 GPa and material would become more brittle;B1 type of Ta-Si-N film would transform into B2 type in 190-200 GPa and it would be pressured into brittle material from ductile one.
引文
[1]Liu Y J.The preparation and properties of Zr N films[D].China:Liaoning Technology University,2002.(in Chinese)[刘永杰.Zr N薄膜的制备与特性研究[D].辽宁工程技术大学,2002]
[2]Guo X.Investigation on mechanical behavior and thermal stability of Ta N and Ta N/Al N thin films[D].Changchun:Jilin University,2016(in Chinese)[郭欣.Ta N和Ta N/Al N薄膜的力学性能和热稳定性的研究[D].长春:吉林大学,2016]
[3]Li Y Z,Liu Z.Influence of N Content on Diffusion Barrier Property of Ta-Si-N Coatings[J].Chinese Journal of Vacuum Science and Technology,2012,32:577(in Chinese)[李幼真,刘正.N含量对Ta-Si-N扩散阻挡层阻挡性能的影响[J].真空科学与技术学报,2012,32:577]
[4]Zhao L L.The diffusion behavior of particles in the Ta-Si-N film growth process:first principle study[D].Inner Mongolia:Inner Mongolia University of Science&Technology,2011(in Chinese)[赵玲玲.Ta-Si-N表面生长中粒子迁移行为的第一性原理研究[D].内蒙古:内蒙古科技大学,2011]
[5]Liu X J,Zeng H Q,Ren Y.Interface structures and mechanical property of the Ta-Si-N nano-composite films[J].J.Inner Mongolia Univ of Sci&Tech.,2016,35:235.
[6]Ding M H,Mao Y J,Wang B L,et al.Thermal Stability of Ta-Si-N/Zr Barrier in Cu Metallization[J].Rare Metal Materials and Engineering,2010,39:993.
[7]TAN X,Mu Q G,Wang Y Y.First principles study on phase transformation and mechanical properties of VNunder external pressure[J].J.At.Mol.Phys.,2015,32:473(in Chinese)[谭心,穆庆鸽,王洋洋.外压下VN相变和力学性质的第一性原理研究[J].原子与分子物理学报,2015,32:473]
[8]Ding Y C,Xiao B.Electronic Structure,Mechanical properties and intrinsic hardness of a new superhard material Be P2N4[J].Acta Phys.-Chim.Sin.,2011,27:1621(in Chinese)[丁迎春,肖冰.一种超硬新材料Be P2N4的电子结构和力学性质及本征硬度[J].物理化学学报,2011,27:1621]
[9]Parlinski K,Li Z Q,Kawazoe Y.First principles determination of the soft mode in cubic Zr O2[J].Phys.Rev.Lett.,1997,78:4063.
[10]Frank W,Elsa C,Fa S,et al.Ab initio,force-constant method for phonon dispersions in alkali metals[J].Phys.Rev.Lett.,1995,74:1791.
[11]Asvini M A T,Rajeswarapalanichamy R,Iyakutti K,et al.Electronic structure,structural stability,mechanical and superconducting properties of group VBnitrides:A first principles study[J].Solid State Sci.,2013,19:36.
[12]Cao C L,Hou Z F.First-principles study of the structural stability and electronic structures of Ta N[J].Phys.Status Soli.,2008,245:1580.
[13]Wang Y Y.First-principle studies on the structures and properties of Hf-Si-N nanocomposite films[D].Inner Mongolia:Inner Mongolia University of Science&Technology,2016(in Chinese)[王洋洋Hf-Si-N纳米复合薄膜的结构和性质的第一性原理研究[D].内蒙古:内蒙古科技大学,2016]
[14]Zhang R F,Argon A S,Veprek S.Understanding why the thinnest Si Nx interface in transition-metal nitrides is stronger than the ideal bulk crystal[J].Phys.Rev.B,2010,81:24.
[15]Zhang R F,Argon A S,Veprek S.Electronic structure,stability,and mechanism of the decohesion and shear of interface in superhard nanocomposites and heteranstructure[J].Phys.Rev.B 2009,79:245426
[16]Marten T,Isaev E I,Alling B,et al.Single-monolayer Si Nx embedded in Ti N:a first-principles study[J].Phys.Rev.B,2010,81:212102.
[17]Liu X J,Ren Y,Tan X,et al.The structure of Ti-Si-N superhard nanocomposite coating:ab initio study[J].Thin Solid Films,2011,520:876.
[18]Souvatzis P,Eriksson O,Katsnelson M I,et al.Entropy driven stabilization of energetically unstable crystal structure explained from first principles theory[J].Phys.Rev.Lett.,2008,100:959.
[19]Tan X,Li Y Q,Liu X J,et al.Advanced Materials Research:Ab initio study of the structural and mechanical properties of[C].Hf-Si-N,Beijing,China,August 23,2010.Westkaemper,2010.
[20]Zhang L J.First-principles study of phonons and electron-phonon coupling in several materials at high pressures[D].Changchun:Jilin University,2008(in Chinese)[张立军.高压下几种材料中声子及电子-声子耦合的第一性原理研究[D].长春:吉林大学,2008]
[2]Guo X.Investigation on mechanical behavior and thermal stability of Ta N and Ta N/Al N thin films[D].Changchun:Jilin University,2016(in Chinese)[郭欣.Ta N和Ta N/Al N薄膜的力学性能和热稳定性的研究[D].长春:吉林大学,2016]
[3]Li Y Z,Liu Z.Influence of N Content on Diffusion Barrier Property of Ta-Si-N Coatings[J].Chinese Journal of Vacuum Science and Technology,2012,32:577(in Chinese)[李幼真,刘正.N含量对Ta-Si-N扩散阻挡层阻挡性能的影响[J].真空科学与技术学报,2012,32:577]
[4]Zhao L L.The diffusion behavior of particles in the Ta-Si-N film growth process:first principle study[D].Inner Mongolia:Inner Mongolia University of Science&Technology,2011(in Chinese)[赵玲玲.Ta-Si-N表面生长中粒子迁移行为的第一性原理研究[D].内蒙古:内蒙古科技大学,2011]
[5]Liu X J,Zeng H Q,Ren Y.Interface structures and mechanical property of the Ta-Si-N nano-composite films[J].J.Inner Mongolia Univ of Sci&Tech.,2016,35:235.
[6]Ding M H,Mao Y J,Wang B L,et al.Thermal Stability of Ta-Si-N/Zr Barrier in Cu Metallization[J].Rare Metal Materials and Engineering,2010,39:993.
[7]TAN X,Mu Q G,Wang Y Y.First principles study on phase transformation and mechanical properties of VNunder external pressure[J].J.At.Mol.Phys.,2015,32:473(in Chinese)[谭心,穆庆鸽,王洋洋.外压下VN相变和力学性质的第一性原理研究[J].原子与分子物理学报,2015,32:473]
[8]Ding Y C,Xiao B.Electronic Structure,Mechanical properties and intrinsic hardness of a new superhard material Be P2N4[J].Acta Phys.-Chim.Sin.,2011,27:1621(in Chinese)[丁迎春,肖冰.一种超硬新材料Be P2N4的电子结构和力学性质及本征硬度[J].物理化学学报,2011,27:1621]
[9]Parlinski K,Li Z Q,Kawazoe Y.First principles determination of the soft mode in cubic Zr O2[J].Phys.Rev.Lett.,1997,78:4063.
[10]Frank W,Elsa C,Fa S,et al.Ab initio,force-constant method for phonon dispersions in alkali metals[J].Phys.Rev.Lett.,1995,74:1791.
[11]Asvini M A T,Rajeswarapalanichamy R,Iyakutti K,et al.Electronic structure,structural stability,mechanical and superconducting properties of group VBnitrides:A first principles study[J].Solid State Sci.,2013,19:36.
[12]Cao C L,Hou Z F.First-principles study of the structural stability and electronic structures of Ta N[J].Phys.Status Soli.,2008,245:1580.
[13]Wang Y Y.First-principle studies on the structures and properties of Hf-Si-N nanocomposite films[D].Inner Mongolia:Inner Mongolia University of Science&Technology,2016(in Chinese)[王洋洋Hf-Si-N纳米复合薄膜的结构和性质的第一性原理研究[D].内蒙古:内蒙古科技大学,2016]
[14]Zhang R F,Argon A S,Veprek S.Understanding why the thinnest Si Nx interface in transition-metal nitrides is stronger than the ideal bulk crystal[J].Phys.Rev.B,2010,81:24.
[15]Zhang R F,Argon A S,Veprek S.Electronic structure,stability,and mechanism of the decohesion and shear of interface in superhard nanocomposites and heteranstructure[J].Phys.Rev.B 2009,79:245426
[16]Marten T,Isaev E I,Alling B,et al.Single-monolayer Si Nx embedded in Ti N:a first-principles study[J].Phys.Rev.B,2010,81:212102.
[17]Liu X J,Ren Y,Tan X,et al.The structure of Ti-Si-N superhard nanocomposite coating:ab initio study[J].Thin Solid Films,2011,520:876.
[18]Souvatzis P,Eriksson O,Katsnelson M I,et al.Entropy driven stabilization of energetically unstable crystal structure explained from first principles theory[J].Phys.Rev.Lett.,2008,100:959.
[19]Tan X,Li Y Q,Liu X J,et al.Advanced Materials Research:Ab initio study of the structural and mechanical properties of[C].Hf-Si-N,Beijing,China,August 23,2010.Westkaemper,2010.
[20]Zhang L J.First-principles study of phonons and electron-phonon coupling in several materials at high pressures[D].Changchun:Jilin University,2008(in Chinese)[张立军.高压下几种材料中声子及电子-声子耦合的第一性原理研究[D].长春:吉林大学,2008]