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1)  pseudo-potential plane-wave method
平面波赝势法
2)  pseudopotential plane-wave method
赝势平面波方法
1.
Using the first-principles pseudopotential plane-wave methods based on the density functional theory,the geometric and electronic structures of(NiX)Al supercells with different alloying elements X(X=Cr,Mn,Fe,Co and Cu) or different Fe contents,e.
采用第一原理赝势平面波方法,计算几种合金化元素X(X=Cr、Mn、Fe、Co和Cu)与不同Fe含量(0,3。
2.
Using the first-principle pseudopotential plane-wave method, the energy and electronic structures of Ca alloying Mg_(17)Al_(12) phase were investigated.
采用第一原理赝势平面波方法,计算了Mg17Al12相Ca合金化前后的能态与电子结构。
3.
Using first-principles pseudopotential plane-wave method,the electronic structures and bonding characteristics of L1_0-TiAl intermetallic compound alloyed by Mn or Nb is calculated.
采用第一原理赝势平面波方法计算了L10型TiA l金属间化合物中掺入Mn,Nb后的电子结构和价键结构。
3)  pseudo-potential plane wave method
赝势平面波方法
1.
Using first-principles pseudo-potential plane wave method,the diffusion of Ru and Al in B2-RuAl alloy has been calculated in different situations,and scaled the chemistry reaction by using diffusion activation energy.
采用第一原理赝势平面波方法,计算B2-RuA l合金中Ru和A l在不同情况下的扩散,用扩散激活能有效地表述和研究其化学反应的难易。
2.
Using the first-principles pseudo-potential plane wave method,the diffusion activation energies of C,N and O atoms in α-Fe are calculated.
采用第一性原理赝势平面波方法计算C、N、O在α-Fe中扩散激活能。
4)  plane pseudo-potential method
平面波赝势方法
1.
The electronic structures and optical properties of MoSi2 and WSi2 single crystals with the C11b structure were computed by using the plane pseudo-potential method based on the density functional theory.
应用基于密度泛函平面波赝势方法(PWP),考虑广义梯度近似(GGA)下的交换关联势,计算具有C11b型体心立方结构的MoSi2和WSi2单晶的电子态密度、能带结构、介电函数、吸收系数和折射率等电子结构及光学特性参量。
5)  pseudopotential plane wave
赝势平面波
1.
The lithiation/delithiation mechanism of AlSb with zinc-blende structure was investigated by the first-principles pseudopotential plane wave method.
利用第一原理赝势平面波计算方法研究具有闪锌矿结构AlSb的嵌脱锂机理。
6)  plane wave pseudopotential
平面波赝势
1.
In order to investigate the high-pressure phase transition behavior of LiTaO3 crystal,the 0K isothermal compression curves(P-V/V0) and enthalpies(H-P) were calculated up to 200 GPa with ab initio plane wave pseudopotential local density approximation method.
利用基于密度泛函理论的平面波赝势结合局域密度近似的从头算方法,计算了LiTaO3晶体在0~200 GPa压力范围内的冷压曲线(P-V/V0)和零温焓,以研究它的高压结构相变。
补充资料:平面波


平面波


  物理学术语。波阵面为垂直于波传播方向平面的波。波阵面或波前是指行波在同一时刻相位相同各点的轨迹。无限大平面活塞的声源辐射出平面波。理想的平面波的波阵面上各点相位与振幅都相等。平面活塞式超声换能器的发射声场中的近场长度范围,也是平面波场。
  
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