[QE-users] Binding energy and interatomic force constant

[Mpayami]

Dear Krishnendu,

Hi.
I add a few words to Prof. Stefano Baroni's reply:
Suppose you have a harmonic spring obeying Hook's law, for which the stored energy is E=K*(Δx)^2/2.
Here, K plays the role of interatomic force constant. As you see, just knowing K one can not calculate
the stored energy unless on knows the value of Δx.

Bests


-------------------------------
Mahmoud Payami
NSTRI, AEOI,Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
------------------------------------


----- Original Message -----
From: Stefano Baroni (baroni at sissa.it)
Date: 06/01/1403 11:41
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: Re: [QE-users] Binding energy and interatomic force constant

No. SB

___
Stefano Baroni, Trieste -- http://stefano.baroni.me

On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE <krishnendu at nmlindia.org> wrote:




Dear all,


 Can I compute the binding energy of a nano-crystal from the interatomic force constant ?


Thanking you,
Best regards,
Krishnendu


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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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