scholarly journals Comment on “Insulator-metal transition in dense fluid deuterium”

Science ◽  
2019 ◽  
Vol 363 (6433) ◽  
pp. eaaw0969 ◽  
Author(s):  
Michael P. Desjarlais ◽  
Marcus D. Knudson ◽  
Ronald Redmer
Keyword(s):  
Specific Heat ◽  
First Principles ◽  
First Principles Calculations ◽  
Temperature Analysis ◽  
Insulator Metal Transition ◽  
Dense Fluid

Celliers et al. (Reports, 17 August 2018, p. 677), in an attempt to reconcile differences in inferred metallization pressures, provide an alternative temperature analysis of the Knudson et al. experiments (Reports, 26 June 2015, p. 1455). We show that this reanalysis implies an anomalously low specific heat for the metallic fluid that is clearly inconsistent with first-principles calculations.

scholarly journals Response to Comment on “Insulator-metal transition in dense fluid deuterium”

Science ◽  
2019 ◽  
Vol 363 (6433) ◽  
pp. eaaw1970 ◽  
Author(s):  
Peter M. Celliers ◽  
Marius Millot ◽  
Stephanie Brygoo ◽  
R. Stewart McWilliams ◽  
Dayne E. Fratanduono ◽  
...  
Keyword(s):  
First Principles ◽  
Temperature Drop ◽  
First Principles Calculations ◽  
Small Temperature ◽  
Isentropic Compression ◽  
First Order ◽  
Original Estimate ◽  
Insulator Metal Transition ◽  
Dense Fluid

In their comment, Desjarlais et al. claim that a small temperature drop occurs after isentropic compression of fluid deuterium through the first-order insulator-metal transition. We show that their calculations do not correspond to the experimental thermodynamic path, and that thermodynamic integrations with parameters from first-principles calculations produce results in agreement with our original estimate of the temperature drop.

scholarly journals Specific heat of MgB2in a one- and a two-band model from first-principles calculations

2002 ◽  
Vol 14 (6) ◽  
pp. 1353-1360 ◽  
Author(s):  
A A Golubov ◽  
J Kortus ◽  
O V Dolgov ◽  
O Jepsen ◽  
Y Kong ◽  
...  
Keyword(s):  
Specific Heat ◽  
First Principles ◽  
Band Model ◽  
First Principles Calculations ◽  
Two Band Model

Elastic Constants and Thermodynamic Properties of Cu, Cu2O and CuO from First-Principles Calculations

2011 ◽  
Vol 335-336 ◽  
pp. 328-332 ◽  
Author(s):  
Na Na Liu ◽  
Jian Lin Sun ◽  
Di Wu
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Elastic Constants ◽  
First Principles ◽  
Heat Capacities ◽  
Copper Oxides ◽  
First Principles Calculations ◽  
Previous Experimental Data ◽  
Specific Heat Capacities

Elastic constants and some thermodynamic properties of Cu and copper oxides were studied by first-principles total energy calculations. The elastic constants of Cu and copper oxides were calculated on pressure. It was shown that the calculated elastic constants of Cu, Cu2O and CuO at zero pressure were well consistent with previous experimental data. The specific heat capacities and thermal expansion coefficient of Cu and copper oxides were successfully obtained. The calculated specific heat capacities of Cu were well consistent with the previous experimental data.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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