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第一次讨论:答网友STEEL的Fe3C问题

已有 5758 次阅读 2009-5-5 15:31 |个人分类:EET电子理论|系统分类:科研笔记| 原子坐标, 余瑞璜, Fe3C

第一次讨论:答网友STEELFe3C问题

   原文:Fe3C的错误遮挡了余瑞璜思想的光芒:答网友STEELFe3C问题

经过网友STEELDiamond软件画出Fe3C的晶胞,看出了我的缺少键的原因。

本博主在这里向网友STEEL致敬!

如果选用一个晶胞,计算出的键不完全。如果使用计算机扫描,晶胞选的越大越好!但是,晶胞太大往往会溢出。

 

张瑞林:《固体与分子经验电子理论》(吉林科学技术出版社,1993年)

 

附录:

1. 张瑞林:《固体与分子经验电子理论》关于Fe3C的论述

2. 刘志林等:《界面电子结构与界面性能》关于Fe3C的论述

3. 博主计算的关于Fe3C的结果(简化版)

 

1. 张瑞林:《固体与分子经验电子理论》关于Fe3C的论述 



















2. 刘志林等:《界面电子结构与界面性能》关于Fe3C的论述











3. 博主计算的关于Fe3C的结果(简化版)

"a=",5.0787,"b=",6.7297,"c=",4.5144

1,"  ","4c-C","---","4c-Fe","      d===",1.8526

"4c-C",":",-1.8283,1.6824,.1354,"          Z=",1

"  SP coordinates=",.14,.75,.53

"     配位原子:","4c-Fe",": ",-.2031,1.6824,-.7539

"              SP coordinates=",.46,.75,.333

"4c-Fe",":",-.2031,1.6824,-.7539,"          Z=",1

"  SP coordinates=",.46,.75,.333

"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354

"             SP coordinates=",.14,.75,.53

2,"  ","4c-C","---","8d-Fe","      d===",2.0565

"4c-C",":",-1.8283,1.6824,.1354,"          Z=",2

"  SP coordinates=",.14,.75,.53

"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033

"              SP coordinates=",.317,.565,.833

"    配位原子:","8d-Fe",": ",-.9294,2.9274,1.5033

"              SP coordinates=",.317,.935,.833

"8d-Fe",":",-.9294,2.9274,1.5033,"          Z=",1

"  SP coordinates=",.317,.935,.833

"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354

"             SP coordinates=",.14,.75,.53

3,"  ","4c-C","---","8d-Fe","      d===",2.1502

"4c-C",":",-.711,-1.6824,-2.1218,"          Z=",2

"  SP coordinates=",.36,.25,.03

"     配位原子:","8d-Fe",": ",.9294,-2.9274,-1.5033

"              SP coordinates=",.683,.065,.167

"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033

"              SP coordinates=",.683,.435,.167

"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1

"  SP coordinates=",.683,.435,.167

"     配位原子:","4c-C",":  ",-.711,-1.6824,-2.1218

"             SP coordinates=",.36,.25,.03

4,"  ","4c-C","---","8d-Fe","      d===",2.3091

"4c-C",":",-1.8283,1.6824,.1354,"          Z=",2

"  SP coordinates=",.14,.75,.53

"     配位原子:","8d-Fe",": ",-1.6099,-.4374,-.7539

"              SP coordinates=",.183,.435,.333

"     配位原子:","8d-Fe",": ",-1.6099,3.8023,-.7539

"              SP coordinates=",.183,1.065,.333

"8d-Fe",":",-1.6099,-.4374,-.7539,"          Z=",1

"  SP coordinates=",.183,.435,.333

"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354

"             SP coordinates=",.14,.75,.53

5,"  ","8d-Fe","---","8d-Fe","      d===",2.49

"8d-Fe",":",-1.6099,-2.9274,-.7539,"          Z=",1

"  SP coordinates=",.183,.065,.333

"     配位原子:","8d-Fe",": ",-1.6099,-.4374,-.7539

"              SP coordinates=",.183,.435,.333

"8d-Fe",":",-1.6099,-.4374,-.7539,"          Z=",1

"  SP coordinates=",.183,.435,.333

"     配位原子:","8d-Fe",":  ",-1.6099,-2.9274,-.7539

"             SP coordinates=",.183,.065,.333

6,"  ","8d-Fe","---","8d-Fe","      d===",2.5146

"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",2

"  SP coordinates=",.683,.435,.167

"     配位原子:","8d-Fe",": ",1.6099,.4374,-3.7605

"              SP coordinates=",.817,.565,-.333

"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539

"              SP coordinates=",.817,.565,.667

"8d-Fe",":",1.6099,.4374,.7539,"          Z=",2

"  SP coordinates=",.817,.565,.667

"     配位原子:","8d-Fe",":  ",.9294,-.4374,-1.5033

"             SP coordinates=",.683,.435,.167

"     配位原子:","8d-Fe",":  ",.9294,-.4374,3.0111

"             SP coordinates=",.683,.435,1.167

7,"  ","4c-Fe","---","8d-Fe","      d===",2.5175

"4c-Fe",":",-.2031,1.6824,-.7539,"          Z=",2

"  SP coordinates=",.46,.75,.333

"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033

"              SP coordinates=",.683,.435,.167

"     配位原子:","8d-Fe",": ",.9294,3.8023,-1.5033

"              SP coordinates=",.683,1.065,.167

"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1

"  SP coordinates=",.683,.435,.167

"     配位原子:","4c-Fe",":  ",-.2031,1.6824,-.7539

"             SP coordinates=",.46,.75,.333

8,"  ","4c-Fe","---","8d-Fe","      d===",2.5441

"4c-Fe",":",.2031,-1.6824,.7539,"          Z=",2

"  SP coordinates=",.54,.25,.667

"     配位原子:","8d-Fe",": ",1.6099,-3.8023,.7539

"              SP coordinates=",.817,-.065,.667

"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539

"              SP coordinates=",.817,.565,.667

"8d-Fe",":",1.6099,.4374,.7539,"          Z=",1

"  SP coordinates=",.817,.565,.667

"     配位原子:","4c-Fe",":  ",.2031,-1.6824,.7539

"             SP coordinates=",.54,.25,.667

9,"  ","4c-Fe","---","4c-Fe","      d===",2.6476

"4c-Fe",":",-.2031,1.6824,-.7539,"          Z=",2

"  SP coordinates=",.46,.75,.333

"     配位原子:","4c-Fe",": ",-2.7425,1.6824,-1.5033

"              SP coordinates=",-.04,.75,.167

"     配位原子:","4c-Fe",": ",2.3362,1.6824,-1.5033

"              SP coordinates=",.96,.75,.167

"4c-Fe",":",2.3362,1.6824,-1.5033,"          Z=",2

"  SP coordinates=",.96,.75,.167

"     配位原子:","4c-Fe",":  ",-.2031,1.6824,-.7539

"             SP coordinates=",.46,.75,.333

"     配位原子:","4c-Fe",":  ",4.8756,1.6824,-.7539

"             SP coordinates=",1.46,.75,.333

10,"  ","4c-Fe","---","8d-Fe","      d===",2.6665

"4c-Fe",":",-.2031,1.6824,-.7539,"          Z=",2

"  SP coordinates=",.46,.75,.333

"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539

"              SP coordinates=",.817,.565,.667

"     配位原子:","8d-Fe",": ",1.6099,2.9274,.7539

"              SP coordinates=",.817,.935,.667

"8d-Fe",":",1.6099,2.9274,.7539,"          Z=",1

"  SP coordinates=",.817,.935,.667

"     配位原子:","4c-Fe",":  ",-.2031,1.6824,-.7539

"             SP coordinates=",.46,.75,.333

11,"  ","4c-Fe","---","8d-Fe","      d===",2.6782

"4c-Fe",":",.2031,-1.6824,.7539,"          Z=",4

"  SP coordinates=",.54,.25,.667

"     配位原子:","8d-Fe",": ",.9294,-2.9274,-1.5033

"              SP coordinates=",.683,.065,.167

"     配位原子:","8d-Fe",": ",.9294,-2.9274,3.0111

"              SP coordinates=",.683,.065,1.167

"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033

"              SP coordinates=",.683,.435,.167

"     配位原子:","8d-Fe",": ",.9294,-.4374,3.0111

"              SP coordinates=",.683,.435,1.167

"8d-Fe",":",.9294,-2.9274,-1.5033,"          Z=",2

"  SP coordinates=",.683,.065,.167

"     配位原子:","4c-Fe",":  ",.2031,-1.6824,-3.7605

"             SP coordinates=",.54,.25,-.333

"     配位原子:","4c-Fe",":  ",.2031,-1.6824,.7539

"             SP coordinates=",.54,.25,.667

12,"  ","4c-C","---","4c-Fe","      d===",3.0175

"4c-C",":",-.711,-1.6824,-2.1218,"          Z=",1

"  SP coordinates=",.36,.25,.03

"     配位原子:","4c-Fe",": ",.2031,-1.6824,.7539

"              SP coordinates=",.54,.25,.667

"4c-Fe",":",.2031,-1.6824,.7539,"          Z=",1

"  SP coordinates=",.54,.25,.667

"     配位原子:","4c-C",":  ",-.711,-1.6824,-2.1218

"             SP coordinates=",.36,.25,.03

13,"  ","4c-C","---","4c-C","      d===",3.2239

"4c-C",":",-1.8283,1.6824,.1354,"          Z=",2

"  SP coordinates=",.14,.75,.53

"     配位原子:","4c-C",": ",-4.3677,1.6824,2.1218

"              SP coordinates=",-.36,.75,.97

"     配位原子:","4c-C",": ",.711,1.6824,2.1218

"              SP coordinates=",.64,.75,.97

"4c-C",":",.711,1.6824,2.1218,"          Z=",2

"  SP coordinates=",.64,.75,.97

"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354

"             SP coordinates=",.14,.75,.53

"     配位原子:","4c-C",":  ",3.2504,1.6824,.1354

"             SP coordinates=",1.14,.75,.53

 

刘志林等:《界面电子结构与界面性能》(科学出版社,2002



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