GSAS定量相分析求助

呼唤大陆老师！

首先你的数据质量不高，其次，没有仪器参数文件，我顺便找了一个。GSAS2用起来不如gsas顺畅。下面为我修的结果，仅供参考。因对水泥的物相不太了解，不知道是否存在择优取向。

Powder data statistics Fitted -Bknd pFree Average
Bank Ndata Sum(w*d**2) wRp Rp wRp Rp wRp Rp Npfree DWd Integral
Hstgm 1 PXC 1 2693 6738.9 0.0818 0.0640 0.0835 0.0648 0.0000 0.0000 0 0.912 0.870
Powder totals 2693 6738.9 0.0818 0.0640 0.0835 0.0648 0.0000 0.0000 0 0.912

No serial correlation in fit at 90% confidence for 1.897 < DWd < 2.103
Cycle 86 There were 2693 observations.
Total before-cycle CHI**2 (offset/sig) = 6.7389E+03 ( 5.5705E+01)
Reduced CHI**2 = 2.525 for 24 variables

Reflection data statistics
Histogram 1 Type PXC Nobs = 1418 R(F**2) = 0.0866
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.4196E-02 2.38

The value of the determinant is 2.1073*10.0**( -5)

Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
Calculated unit cell formula weight: 971.936, density: 3.743gm/cm**3

Atom parameters for phase no. 2
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
Calculated unit cell formula weight: 688.968, density: 3.297gm/cm**3

Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
Calculated unit cell formula weight: 6484.752, density: 3.029gm/cm**3

Atom parameters for phase no. 4
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
Calculated unit cell formula weight: 1369.926, density: 3.142gm/cm**3

Phase/element fractions for phase no. 1

Hist Elem: 1 1 PXC
Fraction : 1.32946
Sigmas : 0.451838E-01
Shift/esd: 0.00
Wt. Frac.: 0.14616
Sigmas : 0.424154E-02

Phase/element fractions for phase no. 2

Hist Elem: 1 1 PXC
Fraction : 4.09246
Sigmas : 0.854866E-01
Shift/esd: -0.01
Wt. Frac.: 0.31894
Sigmas : 0.453743E-02
1cement GENLES Version Win32 Mar 25 17:08:36 2015 Page 11


Phase/element fractions for phase no. 3

Hist Elem: 1 1 PXC
Fraction : 0.839721E-01
Sigmas : 0.296545E-02
Shift/esd: -0.01
Wt. Frac.: 0.61597E-01
Sigmas : 0.204128E-02

Phase/element fractions for phase no. 4

Hist Elem: 1 1 PXC
Fraction : 3.05427
Sigmas : 0.251936E-01
Shift/esd: 0.01
Wt. Frac.: 0.47330
Sigmas : 0.205628E-02
Phase/element fraction sum(shift/error)**2 : 0.00

大陆也不是神，daxu的解答您还有什么疑问吗？
粗略看，chi^2过高起源于精修范围内的图谱数据信息量过少，像这种分析应当尽可能多使用大衍射角数据。
4个物相呢，逐渐减少弱衍射峰物相看看吧，另外把不可能精确得到的参数fix住。

老师，多个物象的怎么精修