- 原子間勢(shì)，原子間位
- 原子間位
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interatomic potential中文什么意思
例句與用法
- In the paper , we develop a appropriate interatomic potential via density functional theory ( dft ) , simulate well in nanoscale material system . there are three sections in this paper . 1
本文試圖用從頭算數(shù)據(jù)導(dǎo)出的合適的原子相互作用勢(shì)，應(yīng)用于納米材料的模擬中，研究工作主要包括三個(gè)方面： 1 - 3 . metal supported on ti02 ( 110 ) : calculation and simulation chapter 4 , the properties of k , cu supported on the tio2 ( 110 ) surface have been studied by means of density functional theory , bare clusters models and embedded cluster model to using to obtain dft data and construct interatomic potential
3 .納米二氧化欽負(fù)載金屬體系的計(jì)算模擬研究我們對(duì)納米金紅石型tio :吸附k 、 cu金屬原子進(jìn)行了dft研究，并模擬了金屬在納米金紅石型tio :表面的吸附行為，解釋了納米金屬簇在金紅石型tio :表面吸附的行為，預(yù)測(cè)了納米金屬團(tuán)簇在表面生長(zhǎng)的機(jī)理。 - Computational simulation in nano size alloy system chapters , we applied an approach to the development of many - body interatomic potentials for niti , nizr alloys , the database used for the development of a potential includes both experimental data and a large set of energies of different structures of the material generated by dft calculations . the molecular dynamic simulation results prove the structure change in nano materials grain size
納米合金體系的計(jì)算模擬通過(guò)用dft詳細(xì)地對(duì)niti二元合金簇的研究導(dǎo)出其原子間相互作用并加以模擬研究納米晶界結(jié)構(gòu)與穩(wěn)定性，結(jié)果表明dft導(dǎo)出的相互作用函數(shù)更適合研究納米材料晶界或非晶納米合金行為，而用經(jīng)驗(yàn)勢(shì)能函數(shù)的模擬納米合金相變有很好的模擬結(jié)果。