摘要利用固体与分子经验电子理论——余氏理论（），分别计算了含氢与不含氢时钢的价电子结构参数，包括原子组态数、共价电子数、晶格电子数。并计算出、的统计值、。最后应用价电子结构参数及其统计值分析钢的性能，从电子结构层次对钢介入氢以后的性能的改变做出解释。研究结果表明，氢介入不含合金元素晶格结构后，相变得不稳定，键也更加弱，脆断的可能性增加了很多。在含有合金元素的晶格内，虽然从计算的数值研究，相较于氢介入以前，钢相更稳定，键更强，脆断可能性更低，但是由于氢加入以后，、值的增大使得非最强健的共价电子数减少，造成了晶体内的各向异性，晶体结构也就不稳定了，各项性能也变差。合金元素的加入使钢在具有高强度的同时，保持了较高韧性，并且、、对合金的强化作用依次递增。随着合金元素种类增多，强化作用更加显著。同时含合金结构单元对氢表现为排斥效果，其晶胞自身作为一种强障碍妨碍氢穿过，无碳合金晶胞是氢的强陷阱，降低了氢的扩散速度。关键词：钢；理论；氢的作用AbstractUsingtheempiricalelectrontheoryofsolidsandmolecules(),accounttheparametersofvalenceelectronstructureofsteelwithandwithouthydrogenornot.Itcomprisethenumberofatomconfiguration,covalenceelectron,crystallattice.Andaccountthestatisticalnumber,of,.Finallyapplyparameterofvalenceelectronstructureandtheirstatisticalnumberanalysecapabilityofsteel,makeoutexplainwhysteel'scapabilityhavechangedfromelectronstructureadministrativelevels.Theresultofstudyshows,afterhydrogenaddingthecrystallatticestructurewithoutalloyelements,themetallographicphasegetsastaticism,thebondbecomesebber,andthepossilityofbrittlenessruptureincreasemuch.Inthecrystalincludingalloyelements,althoughaccountsshowthatcomparedwithhydrogendon'tcomeintosteel:themetallographicphaseallthebetterstabilize,thebondallthebetterstrongandthepossilityofbrittlenessruptureevenmorelow.However,inthisdisquisitionstudybecauseofthehydrogen'scoming,thevalueof,increasedandmaketheunstrongestbond'scrystallatticenumberreduced,atthesametime,bringaboutcrystalanisotropism,andthestructureastaticism,andcauseperformancesgetbad.Alloyelementsmakesteelhavehighstrengthandkeephightoughness,also、、stengthenactionincreasesbydegreesinturn.AsAlloyelements'categoryraises,reinforcementbecomesmoreremarkable.Iftherearecarboninalloystructure,thecellwillexcludehydrogen.BecausecellthemselfcanactasabarriertopreventHformpassingthough.Iftherearenotcarbon,crystalcellwilldebasehydrogenousdiffusespeed.Keywords:steel;thetheoryof;hydrogenousaction目录摘要Abstract1.绪论..................................................................11.1研究目的与意义.................................................11.2理论基础及价电子理论应用.......................................21.2.2余氏理论..................................................21.2.2.1余氏理论的基本概念......................................21.2.2.2余氏理论的基本假设.....................................31.2.2.3键距差（）法.......................................51.2.3价电子理论国内外研究现状..................................71.3的统计值..................................................71.3.1的物理意义............................................71.3.2统计值的表示..........................................82.钢的价电子结构计算..............................................92.1钢化学成分及组织结构......................................92.2晶体结构参数确定...............................................92.3价电子结构计算单元............................................102.3.1不含氢钢计算单元............
