Pressure dependence of melting temperature and shear modulus of hcp-iron

Hieu, Ho Khac; Hai, Tran Thi; Hồng, Nguyễn Thị; Sang, Ngo Dinh; Tuyên, Nguyễn Việt

doi:10.1080/08957959.2017.1318131

Cited by 10 publications

(2 citation statements)

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“…Since many applications for thermodynamic EOS involve materials subjected to extreme pressures (e.g., in geophysical research, 29 ) it is natural to inquire whether there are pressure limits beyond which the DFT-derived EOS are no longer valid. A rough measure of these limits is given by comparing the maximal value found in the literature for pressure exerted on a material to that reached by the DFT simulation.…”

Section: Benchmarking To Experimentsmentioning

confidence: 99%

Evaluation of thermodynamic equations of state across chemistry and structure in the materials project

et al. 2018

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Thermodynamic equations of state (EOS) for crystalline solids describe material behaviors under changes in pressure, volume, entropy and temperature, making them fundamental to scientific research in a wide range of fields including geophysics, energy storage and development of novel materials. Despite over a century of theoretical development and experimental testing of energy-volume (E-V) EOS for solids, there is still a lack of consensus with regard to which equation is indeed optimal, as well as to what metric is most appropriate for making this judgment. In this study, several metrics were used to evaluate quality of fit for 8 different EOS across 87 elements and over 100 compounds which appear in the literature. Our findings do not indicate a clear "best" EOS, but we identify three which consistently perform well relative to the rest of the set. Furthermore, we find that for the aggregate data set, the RMSrD is not strongly correlated with the nature of the compound, e.g., whether it is a metal, insulator, or semiconductor, nor the bulk modulus for any of the EOS, indicating that a single equation can be used across a broad range of classes of materials.

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Section: Benchmarking To Experimentsmentioning

confidence: 99%

Evaluation of thermodynamic equations of state across chemistry and structure in the materials project

et al. 2018

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“…Email address: hongnguyenhdu86@gmail.com https//doi.org/ 10.25073/2588-1124/vnumap.4382 phases at high pressure provide essential information to investigate complex seismic structures inside the Earth's core [6][7]. The investigation of melting of iron under high pressure has been performed by different theoretical methods (ab initio calculations [8], molecular dynamic simulations [9], empirical approach [10][11][12]) and experimental measurements (laser-heated diamond-anvil cell [13][14][15], shock compression [16]). However, up to now, the results obtained from different methods are still not unified.…”

Section: Introductionmentioning

confidence: 99%

High-pressure Melting Curves of and Phases of Iron

Hồng

Hieu²

2019

MaP

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Statistical moment method (SMM) has been applied in combination with Lindemann melting criterion to investigate pressure effects on melting temperature of iron. Melting curves of phase with body-centered cubic structure and phase with face-centered cubic structure of iron have been derived up to pressure 13 GPa and 90 GPa, respectively. This work shows that melting curves of these two phases of iron are increasing functions of pressure, and the higher the pressure is the lower the slopes of melting curves are. Our results are compared with those of available experimental data to verify the developed theory. The efficiency of the SMM on the investigation of melting temperatures of and phases of iron allows us to believe that the present SMM scheme can be developed extensively to determine melting temperatures of other phases of iron as well as other materials.

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