pseudopotential 中文意思是什麼
pseudopotential
解釋
偽勢-
Study on structural stability of mg - ce intermetallic compounds based on the pseudopotential plane - wave method
化合物相結構穩定性的贗勢平面波方法研究 -
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表面的電子結構本質及其化學反應性質，本論文採用贗勢平面波和原子軌道基組相結合的第一性原理方法，詳細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型穩定性、表面態及其對表面化學反應性的影響，為該類型表面功能材料的改性提供理論依據。 -
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
計算結果表明，晶內he原子擇優佔位區是空位，而在整個晶體范圍，最有利於容納he原子的區域是晶界，位錯容納he原子的能力次於晶界和空位；在fcc -鋁的間隙位中， he原子優先充填四面體間隙位；晶內間隙he原子是可動的，通過間隙he原子的運動，可在晶內聚集，或被空位、晶界、位錯等缺陷束縛。 -
The vibrational modes of batio3 and pbtio3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method
採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。
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