Re: [Ifeffit] Alloy EXAFS data fitting

Thanks, Anatoly, Matt. This is metallic alloy system. I am thinking, if there is no phase changes and both CN of A-A and A-B increase with temperature increase, that would indicate the increase in nanosizes, as Anatoly hinted. If in AB alloy, A/B ratio is variable, but still in the same structure system, CN (A-A)+CN(A-B)=constant should be valid. This indicates the exisitence of atom replacement. If A/B ratio is variable, and the alloy structure also changes (phase transition happens), can we get something like: CN of A-B uniformly decreases, while CN of A-A decreases first and then increases as a function of temperature? (I guess this might be possible) When I read the figures, it was not specified that CNs were from different phases. I was confused. Thanks again, Anatoly, Matt. If my understanding was not quite right, please correct me. Have a great day, Xianqin

From: "Matt Newville" Reply-To: XAFS Analysis using Ifeffit To: "XAFS Analysis using Ifeffit" Subject: Re: [Ifeffit] Alloy EXAFS data fitting Date: Thu, 31 Aug 2006 14:55:50 -0500

Dear Xianqin,

Anatoly answered much of this, but I'll add a little more:

...

It is a two-element alloy system, name AB. Their fitting results showed that A-B coordination number and A-A coordination number did not follow the similar trend with the temperature increase. I am just wondering if this case is possible? I had thought if A-A and A-B are from the same compound, they should follow the same trend. Maybe I am wrong.

It's hard to say much without more system details (glass, crystal?), but it seems strange to see a temperature dependence of a coordination number. Most crystals would not have any change in CN with temperature except at structural phase transitions. As Anatoly said, there may be an exchange of one atom for another, but the total CN = CN(A-A) + CN(A-B) would be constant.

...

Another question is whether it is OK to combine coordination of A-A in A compound with CN of A-A in AB alloy if these two A-A bond distances are very close? If this case is OK, then combination of A-A CN and CN of A-B could follow differnt trend (I guess). But I thought we could not combine CN from different materials. Maybe I am wrong again??

I would say it's not OK to do this. The Ag-Ag coordination number from pure Ag (ie, 12), would not apply for Ag-Ag coordination in Au0.9Ag0.1, though the Ag-Ag bond distance would apply.

--Matt _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_________________________________________________________________ All-in-one security and maintenance for your PC. Get a free 90-day trial! http://www.windowsonecare.com/trial.aspx?sc_cid=msn_hotmail