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外电场对ZrH2(ZrD2,ZrT2)固溶体热力学函数的影响
Effects of external electric field on the thermodynamic functions of ZrH2(ZrD2,ZrT2) solid solution
【摘要】 采用Gaussian03程序及密度泛函(B3P86)方法,对Zr原子利用外部基函数8s7p3d,对H2(D2,T2)利用6-311g**全电子基函数,优化了在外电场作用下ZrH2分子微观结构,研究了锆与氢同位素气体反应的热力学函数及氢同位素平衡压力随温度和外电场的变化关系.研究表明:随着正向电场的增加,分子微观结构及其气体平衡压力发生明显变化.在293.16K,外电场从-0.004 a.u.到0.004 a.u.变化时,氢平衡压力相差六个数量级.说明外电场对金属氢化物的热力学函数具有一定的影响.
【Abstract】 Density functional(B3P86/8s7p3d) method for Zr and 6-311g** based function for hydrogen isotopes have been used to optimize the structure of ZrH2,and calculate thermodynamic functions ΔH0、ΔS0、ΔG0 in external electric field.Then,the relations among the temperatures,external electric field and equilibrium pressure hydrogen isotopes can be concluded.The equilibrium press and molecular structure are most changeful from negative electric field to positive electric field.At 293.16 K,hydrogen equilibrium pressure is about 106 times between F=0.004 a.u. and-0.004 a.u..It is proved that has an impact on thermodynamic functions for metal hydrides.
【Key words】 ZrH2(ZrD2; ZrT2); solid solution; external electric field; thermodynamic function;
- 【文献出处】 原子与分子物理学报 ,Journal of Atomic and Molecular Physics , 编辑部邮箱 ,2007年03期
- 【分类号】O614.412
- 【被引频次】1
- 【下载频次】93