Lu-H-N phase diagram from first-principles calculations

Abstract

Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the thermodynamic stability of compounds. Results indicate that there are no stable Lu-H-N ternary structures in this system, but metastable ternary structures, such as Lu20H2N17 (C2/m), Lu2H2N (P3-m1), were observed with small Ehull (< 100 meV/atom). Moreover, applying hydrostatic pressure up to 10 GPa causes the energy convex hull of the Lu-H-N to shift its shape and stabilizes binary phases such as LuN9 and Lu10H21. Additionally, interstitial empty sites in LuH2 were noted, which may explain the formation of Lu10H21 and LuH3-xNy. To provide a basis for comparison, X-ray diffraction patterns and electronic structures of some compounds are also presented.

References in corpus (9)

• Superconductivity at 250 K in lanthanum hydride under high pressures
• AFLOW: An automatic framework for high-throughput materials discovery
• A Map of the Inorganic Ternary Metal Nitrides
• Direct view on the ultrafast carrier dynamics in graphene
• Pressure-induced color change in the lutetium dihydride LuH2
• The kagomé metals RbTi${}_3$Bi${}_5$ and CsTi${}_3$Bi${}_5$
• A universal model for the formation energy prediction of inorganic compounds
• Superconductive materials with MgB2-like structures from data-driven screening
• Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation

Cited by in corpus (24)

• Search for ambient superconductivity in the Lu-N-H system
• First-principles study on the superconductivity of N-doped fcc-LuH3
• Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
• Developments and Further Applications of Ephemeral Data Derived Potentials
• The near room-temperature upsurge of electrical resistivity in Lu-H-N is not superconductivity, but a metal-to-poor-conductor transition
• Observation of non-superconducting phase changes in LuH${}_{2\pm \text{x}}$N${}_y$
• Effect of nitrogen doping and pressure on the stability of LuH${}_3$
• MatChat: A Large Language Model and Application Service Platform for Materials Science
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• On parent structures of near-ambient nitrogen-doped lutetium hydride superconductor
• Leading components and pressure-induced color changes in N-doped lutetium hydride
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Pressure tuning of optical reflectivity in LuH2
• Microscopic theory of colour in lutetium hydride
• Electronic and magnetic properties of Lu and LuH${}_2$
• Transformation of hexagonal Lu to cubic LuH${}_{2+x}$ single-crystalline films
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Anatomy of the band structure of the newest apparent near-ambient superconductor LuH${}_{3-x}$N${}_x$
• Percolation-induced resistivity drop in cold-pressed LuH2
• Energy landscape and phase competition of CsV3Sb5-, CsV6Sb6-, and TbMn6Sn6-type Kagome materials
• Investigations of pressurized Lu-N-H materials by using the hybrid functional
• Pressure-induced color change arising from transformation between intra- and inter-band transitions in LuH${}_{2\pm x}$N${}_y$
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides