第一性原理研究Ni_3Al_(1-x)V_x(x=0-0.4)的力学和热力学性质
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摘要
采用第一性原理方法研究了Ni_3Al_(1-x)V_x(x=0-0.4)的力学性质,发现当V含量为0.1时,Ni_3Al_(1-x)V_x的块体模量、剪切模量、杨氏模量和硬度都出现极大值,因此V掺杂对于Ni_3Al力学性能的提升具有重要作用.另外,还研究了不同压强下Ni_3Al_(0.9)V_(0.1)的吉布斯自由能、焓、熵、热容等热力学性质随温度的变化关系,结果表明:在高温高压条件下,Ni_3Al_(0.9)V_(0.1)的吉布斯自由能、焓、熵、定压热容都出现明显变化.通过计算Ni_3Al_(0.9)V_(0.1)的体膨胀系数,发现压强对于Ni_3Al_(0.9)V_(0.1)的体膨胀效应具有明显的抑制作用.
Using first-principles method, we study the mechanical and thermodynamics properties of Ni_3Al_(1-x)V_x(x=0-0.4) and find that Ni_3Al_(1-x)V_x shows the maximum bulk modulus, shear modulus and Young modulus at x=0.1, thus the V-doped effect is helpful for improving performance of Ni_3Al. Gibbs free energy, enthalpy, entropy and heat capacity of Ni_3Al_(0.9)V_(0.1) are calculated and the results show that Gibbs free energy, enthalpy, entropy and heat capacity are greatly changed under the high pressure and temperature. Through calculating volume thermal expansion coefficient of Ni_3Al_(0.9)V_(0.1), it is found that the pressure shows an adverse effect on the volume thermal expansion of Ni_3Al_(0.9)V_(0.1).
Using first-principles method, we study the mechanical and thermodynamics properties of Ni_3Al_(1-x)V_x(x=0-0.4) and find that Ni_3Al_(1-x)V_x shows the maximum bulk modulus, shear modulus and Young modulus at x=0.1, thus the V-doped effect is helpful for improving performance of Ni_3Al. Gibbs free energy, enthalpy, entropy and heat capacity of Ni_3Al_(0.9)V_(0.1) are calculated and the results show that Gibbs free energy, enthalpy, entropy and heat capacity are greatly changed under the high pressure and temperature. Through calculating volume thermal expansion coefficient of Ni_3Al_(0.9)V_(0.1), it is found that the pressure shows an adverse effect on the volume thermal expansion of Ni_3Al_(0.9)V_(0.1).
引文
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[4] Fu C L,Painter G S.Point defects and the binding energies of boron near defect sites in Ni3Al:A first-principles investigation [J].Acta Mater.,1997,45:481.
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[8] Wang Y,Liu Z K,Chen L Q.Thermodynamic properties of Al,Ni,NiAl,and Ni3Al from first-principles calculations [J].Acta Mater.,2004,52:2665.
[9] Shang S-L,Wang Y,Kim D,et al.First-principles thermodynamics from phonon and debye model:application to Ni and Ni3Al [J].Comp.Mater.Sci.,2010,47:1040.
[10] Clark Stewart J,Segall Matthew D,Pickard Chris J,et al.First principles methods using castep [J].Z.Krist.-Cryst.Mater.,2005,220:567.
[11] Bellaiche L,Vanderbilt D.Virtual crystal approximation revisited:application to dielectric and piezoelectric properties of perovskites [J].Phys.Rev.B,2000,61:7877.
[12] Blanco M A,Francisco E,Luaňa V.Gibbs:isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic debye model [J].Comput.Phys.Commun.,2004,158:57.
[13] Birch F.Finite elastic strain of cubic crystals [J].Phys.Rev.,1947,71:809.
[14] Prikhodko S V,Yang H,Ardell A J,et al.Temperature and composition dependence of the elastic constants of Ni3Al [J].Metall.Mater.Trans.A,1999,30:2403.
[15] Li Q,Huang D H,Cao Q L,et al.Thermodynamic properties of Ni3Al under pressure via first-principles calculations [J].J.At.Mol.Phys.2013,30:798 (in Chinese) [李强,黄多辉,曹启龙,等.高压下Ni3Al热力学性质的第一性原理研究 [J].原子与分子物理学报,2013,30:798]
[16] Li Q,Huang D H,Cao Q L,et al.Thermodynamics and elastic properties of Ta from first-principles calculations [J].Chin.Phys.B,2012,21:127102.
[17] Ao T G,Ying C,Zhao E J,et al.First principles studies on mechanical properties of ZrB3 and NbB3 under high pressure[J].J.Sichuan Univ.:Nat.Sci.Ed.,2017,54:547 (in Chinese) [敖特根,迎春,赵二俊,等.高压下ZrB3与NbB3力学性质的第一性原理研究 [J].四川大学学报:自然科学版,2017,54:547]
[18] He X,Fu M,Yu B R.Elastic and thermodynamic properties of LaB6 under pressure:a first-principles study[J].J.Sichuan Univ.:Nat.Sci.Ed.,2017,54:1239 (in Chinese) [何熹,傅敏,于白茹.高压下LaB6的弹性和热力学性质的第一性原理计算 [J].四川大学学报:自然科学版,2017,54:1239]
[19] Li Q,Tan X Y,Yang Y M,et al.Effect of Cu and N vacancies on the electronic structure,electrical and optical properties of Cu3N:a first -principles calculations [J].J.At.Mol.Phys.,2017,34:769 (in Chinese) [李强,谭兴毅,杨永明,等.Cu、N空位对Cu3N的电子结构、电学和光学性能影响的第一性原理研究[J].原子与分子物理学报,2017,34:769]
[20] Zhang W L,Zhang H,Peng C Y,et al.First-principles study on (Hf,N)-codoped ZnO with different proportions [J].J.At.Mol.Phys.,2017,34:362 (in Chinese) [张文蓄,张航,彭彩云,等.Hf、N以不同比例掺杂ZnO的第一性原理计算 [J].原子与分子物理学报,2017,34:3632]