Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

被引：23

作者：

Zhu, Li-Fang ^{[1
]}

Koermann, Fritz ^{[1
,2
]}

Ruban, Andrei, V ^{[3
,4
]}

Neugebauer, Joerg ^{[1
]}

Grabowski, Blazej ^{[5
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany

[2] Delft Univ Technol, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands

[3] KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[4] Mat Ctr Leoben, A-8700 Leoben, Austria

[5] Univ Stuttgart, Inst Mat Sci, Pfaffenwaldring 55, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW B | 2020年 / 101卷 / 14期

基金：

欧洲研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; 1ST-ORDER PHASE-TRANSITIONS; TOTAL-ENERGY CALCULATIONS; THERMODYNAMIC PROPERTIES; ALUMINUM; APPROXIMATION; SIMULATION; NICKEL; CURVE; POINT;

D O I：

10.1103/PhysRevB.101.144108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We apply the efficient two-optimized references thermodynamic integration using Langevin dynamics method [Phys. Rey. B 96, 224202 (2017)] to calculate highly accurate melting properties of Al and magnetic Ni from first principles. For Ni we carefully investigate the impact of magnetism on the liquid and solid free energies including longitudinal spin fluctuations and the reverse influence of atomic vibrations on magnetic properties. We show that magnetic fluctuations are effectively canceling out for both phases and are thus not altering the predicted melting temperature. For both elements, the generalized gradient approximation (GGA) and the local-density approximation (LDA) are used for the exchange-correlation functional revealing a reliable ab initio confidence interval capturing the respective experimental melting point, enthalpy of fusion, and entropy of fusion.

引用

页数：12

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