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pseudopotential中文是什么意思

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  • 例句與用法
  • Study on structural stability of mg - ce intermetallic compounds based on the pseudopotential plane - wave method
    化合物相結(jié)構(gòu)穩(wěn)定性的贗勢平面波方法研究
  • The vibrational modes of batio3 and pbtio3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method
    采用密度泛函贗勢的方法,研究了不同晶相的鈦酸鉛和鈦酸鋇的振動模式。
  • The vibrational modes of batio3 and pbtio3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method
    摘要采用密度泛函贗勢的方法,研究了不同晶相的鈦酸鉛和鈦酸鋇的振動模式。
  • In the theoretical simulation on the behavior of single helium atom in aluminum , the varieties of energy data including the formation , migration , binding , and dissociation energies for single helium atom at the interstitial , vacancy , grain boundary , and dislocation sites in aluminum lattice were calculated , based on the density functional theories , general gradient approximation and pseudopotential plane wave method . results showed that the most fittable sites for containing helium atoms inside the cell are vacancies . but in the view of the whole lattice , grain boundaries are the best
    計(jì)算結(jié)果表明,晶內(nèi)he原子擇優(yōu)占位區(qū)是空位,而在整個晶體范圍,最有利于容納he原子的區(qū)域是晶界,位錯容納he原子的能力次于晶界和空位;在fcc -鋁的間隙位中, he原子優(yōu)先充填四面體間隙位;晶內(nèi)間隙he原子是可動的,通過間隙he原子的運(yùn)動,可在晶內(nèi)聚集,或被空位、晶界、位錯等缺陷束縛。
  • In this thesis , three systems , namely , perfect and defect sno _ 2 ( 110 ) surfaces , ti and ru - doped surfaces and the adsorptions of small molecules on above perfect surfaces have been studied in details by using the first - principles method with the combination of pseudopotential plane - wave and atomic basis sets . the structural stability , surface states and the surface chemistry of undoped and metal doped sno _ 2 ( 110 ) surfaces have been discussed , which can provide the theoretical rules to improve the surface properties of this special functional material
    為了深入了解sno _ 2表面的電子結(jié)構(gòu)本質(zhì)及其化學(xué)反應(yīng)性質(zhì),本論文采用贗勢平面波和原子軌道基組相結(jié)合的第一性原理方法,詳細(xì)考察了三種類型體系,即sno _ 2 ( 110 )完整和缺陷表面、 ti和ru摻雜表面、以及典型小分子在上述完整表面的吸附,揭示了sno _ 2 ( 110 )及其金屬摻雜表面的構(gòu)型穩(wěn)定性、表面態(tài)及其對表面化學(xué)反應(yīng)性的影響,為該類型表面功能材料的改性提供理論依據(jù)。
  • 百科解釋
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering.
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