陇东学院学报
隴東學院學報
롱동학원학보
Journai of Longdong University
2015年
5期
17-21
,共5页
原子团簇理论%固氖%两体势%三体势%状态方程
原子糰簇理論%固氖%兩體勢%三體勢%狀態方程
원자단족이론%고내%량체세%삼체세%상태방정
the atomic cluster method%solid neon%two-body potential%three-body potential%equation of state
基于原子团簇理论与多体展开方法，运用从头算自洽场方法计算固氖面心立方结构（ fcc）最邻近原子间距在1．65～3．00?之间的两体、三体和四体相互作用能及其对物态方程的影响。结果表明：原子势能的多体展开级数是一交错级数，其中偶数体势对原子势的贡献为正，奇数体势对原子势的贡献为负；在R≥2．60?的区间原子势能的多体展开式只需考虑两体势即可，在1．80≤R＜2．60?的区间里原子势能的多体展开式需要考虑到三体势的贡献，在R＜1．80?的区间原子势能的多体展开式需要考虑到四体势的贡献；只考虑两体相互作用时固氖的压缩特性表现过硬，考虑三体相互作用后基本上与实验结果吻合，压强范围已经达到目前的实验数据值（0～208GPa），考虑到四体相互作用后对压强研究区间已经达到240GPa，而在高于240GPa以上的压强区域需要考虑更高多体相互作用才能准确地解释。
基于原子糰簇理論與多體展開方法，運用從頭算自洽場方法計算固氖麵心立方結構（ fcc）最鄰近原子間距在1．65～3．00?之間的兩體、三體和四體相互作用能及其對物態方程的影響。結果錶明：原子勢能的多體展開級數是一交錯級數，其中偶數體勢對原子勢的貢獻為正，奇數體勢對原子勢的貢獻為負；在R≥2．60?的區間原子勢能的多體展開式隻需攷慮兩體勢即可，在1．80≤R＜2．60?的區間裏原子勢能的多體展開式需要攷慮到三體勢的貢獻，在R＜1．80?的區間原子勢能的多體展開式需要攷慮到四體勢的貢獻；隻攷慮兩體相互作用時固氖的壓縮特性錶現過硬，攷慮三體相互作用後基本上與實驗結果吻閤，壓彊範圍已經達到目前的實驗數據值（0～208GPa），攷慮到四體相互作用後對壓彊研究區間已經達到240GPa，而在高于240GPa以上的壓彊區域需要攷慮更高多體相互作用纔能準確地解釋。
기우원자단족이론여다체전개방법，운용종두산자흡장방법계산고내면심립방결구（ fcc）최린근원자간거재1．65～3．00?지간적량체、삼체화사체상호작용능급기대물태방정적영향。결과표명：원자세능적다체전개급수시일교착급수，기중우수체세대원자세적공헌위정，기수체세대원자세적공헌위부；재R≥2．60?적구간원자세능적다체전개식지수고필량체세즉가，재1．80≤R＜2．60?적구간리원자세능적다체전개식수요고필도삼체세적공헌，재R＜1．80?적구간원자세능적다체전개식수요고필도사체세적공헌；지고필량체상호작용시고내적압축특성표현과경，고필삼체상호작용후기본상여실험결과문합，압강범위이경체도목전적실험수거치（0～208GPa），고필도사체상호작용후대압강연구구간이경체도240GPa，이재고우240GPa이상적압강구역수요고필경고다체상호작용재능준학지해석。
Based on the atomic cluster theory and multi-body expansion method ,this study ,taking ab initio Hartree-Fock self consistent field technique in the atomic distance of 1 .65 ~3 .00?, calculates and re-searches the effects that the multi-body interactions energy which include two-body,three-body and four-body interactions have on the equation of state of face-centered cubic ( fcc) solid neon.The results are shown that many-body expansion potential was an exchange convergent series , and the even many-body contributions to the cohesive energy were repulsive ,whereas the odd many-body contributions to the cohe-sive energy were attractive .When the atomic distance is R≥2 .60?, the interaction energy may be well described by two-body interactions .The atomic distance is between 1 .80?~2 .60?,the three-body con-tribution in many-body expansion potential should be taken into consideration .Below 1 .80?, the four-body contributions have to be included .The calculated isotherm is in good agreement with the experimen-tal value in the experimentally studied ranges of pressures (0~208GPa) considering the two-body and three-body potentials,taking into account the four-body potential the pressure has been reached 240GPa. However it can be accurately explain the phenomenon of the present experiment at above 240 Gpa consid-ering the five-body potential .
