High-throughput first-principles search for boride clathrate superconductors with high hardness at ambient pressure

Xiangru Tao; Yundi Quan; Peng Zhang

doi:10.1103/yhq7-4znq

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High-throughput first-principles search for boride clathrate superconductors with high hardness at ambient pressure

Xiangru Tao, Yundi Quan, Peng Zhang

DOI 10.1103/yhq7-4znq · Physical Review B

T1

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Abstract

Borides represent a unique category of materials with potential superconductivity and high hardness. Motivated by recent progresses, we conducted thorough searches in a yttrium-boron binary system employing the first-principles density functional theory. Four superconducting yttrium borides have been identified, including YB5 (Pmma) and YB8 (R3¯m) of boron clathrate structures with superconducting transition temperatures Tc = 30.5 K at 20 GPa and 19.9 K at the ambient pressure, respectively. The superconductivity in yttrium-boron superconductors originates from the coupling of B-2p electrons to boron vibrational modes and Y-4d electrons to their atomic vibrations. By high-throughput screening of isostructural XB8 (R3¯m) borides in which yttrium is replaced by atoms in the periodic table, we have identified four groups of unprecedented superconductors including PbB8 with Tc = 45.5 K at the ambient pressure. We found YB3 (Cmcm) with boron cages has high Vickers hardness value of 35.2 GPa. By screening of XB3 (Cmcm) isostructures, we also identified a series of unprecedented high-hardness borides. Therefore, our discoveries suggest the enormous potentials of borides with clathrate structures in exploring materials of high superconducting transition temperatures and high hardness at the ambient pressure.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
YB5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30.5	20 GPa	unknown
YB8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	19.9	Pressure unresolved	unknown
PbB8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	45.5	Pressure unresolved	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure unresolved	unknown
MoB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	32	100 GPa	unknown
Sc8B Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.2	Pressure unresolved	unknown
ScB4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15.8	80 GPa	unknown
ScB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	14.1	90 GPa	unknown
ScB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15	60 GPa	unknown
ScB14 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.3	Pressure unresolved	unknown
TcB Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20.2	Pressure unresolved	unknown
TcB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	23.1	20 GPa	unknown
Tc2B Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	10.9	Pressure unresolved	unknown
Tc3B Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.9	Pressure unresolved	unknown
TcB Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	11.5	30 GPa	unknown
YB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.1	Pressure not reported	unknown
YB12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.7	Pressure not reported	unknown
YB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.8	Pressure unresolved	unknown
YB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.5	Pressure unresolved	unknown
YB5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.3	Pressure unresolved	unknown
Y2B Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.2	Pressure unresolved	unknown
YB4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.1	Pressure unresolved	unknown