Highly Efficient Free Energy Calculations of the Fe Equation of State Using Temperature-Dependent Effective Potential Method | Zendy

Igor Mosyagin | Zendy; Olle Hellman | Zendy; Weine Olovsson | Zendy; S. I. Simak | Zendy; Igor A. Abrikosov | Zendy

Open Access

Highly Efficient Free Energy Calculations of the Fe Equation of State Using Temperature-Dependent Effective Potential Method

Author(s) -

Igor Mosyagin,

Olle Hellman,

Weine Olovsson,

S. I. Simak,

Igor A. Abrikosov

Publication year - 2016

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.6b08633

Subject(s) - work (physics) , energy (signal processing) , molecular dynamics , computer science , thermal , statistical physics , mathematics , thermodynamics , physics , chemistry , computational chemistry , quantum mechanics

Free energy calculations at finite temperature based on ab initio molecular dynamics (AIMD) simulations have become possible, but they are still highly computationally demanding. Besides, achieving simultaneously high accuracy of the calculated results and efficiency of the computational algorithm is still a challenge. In this work we describe an efficient algorithm to determine accurate free energies of solids in simulations using the recently proposed temperature-dependent effective potential method (TDEP). We provide a detailed analysis of numerical approximations employed in the TDEP algorithm. We show that for a model system considered in this work, hcp Fe, the obtained thermal equation of state at 2000 K is in excellent agreement with the results of standard calculations within the quasiharmonic approximation.

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