2020
DOI: 10.1002/pssb.202000212
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Physical Properties and Electronic Structure of Cr2B Under Pressure

Abstract: The physical properties of Cr2B with I4/m symmetry under pressure are investigated by the first‐principles method. With the increase in pressure, the hardness decreases first and then slightly increases, whereas the bulk modulus, shear modulus, Young's modulus, fracture toughness, minimum thermal conductivity, and Debye temperature monotonically increase. Pressure induces the transition from brittleness to toughness at ≈30 GPa. When P > 30 GPa, the hardness and toughness increase simultaneously with pressure. … Show more

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Cited by 1 publication
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“…Moreover, they possess remarkable physical properties, such as very high conductivity (TiB 2 ) [7]-even superconductivity (MgB 2 ) [8]-as well as super hardness (ReB 2 ) [9]. In solid state, many computational and experimental studies have been carried out; see, for instance, [10][11][12][13][14][15][16][17][18]. Computationally, the DFT methodology is applied to determine the bond lengths, frequencies, and vibrational properties of solids [10,13]; density of state; bond population; charge density maps [14]; relative stability; mechanical, electronic, and magnetic properties [15]; elastic behavior; and elastic anisotropy [16].…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…Moreover, they possess remarkable physical properties, such as very high conductivity (TiB 2 ) [7]-even superconductivity (MgB 2 ) [8]-as well as super hardness (ReB 2 ) [9]. In solid state, many computational and experimental studies have been carried out; see, for instance, [10][11][12][13][14][15][16][17][18]. Computationally, the DFT methodology is applied to determine the bond lengths, frequencies, and vibrational properties of solids [10,13]; density of state; bond population; charge density maps [14]; relative stability; mechanical, electronic, and magnetic properties [15]; elastic behavior; and elastic anisotropy [16].…”
Section: Introductionmentioning
confidence: 99%
“…In solid state, many computational and experimental studies have been carried out; see, for instance, [10][11][12][13][14][15][16][17][18]. Computationally, the DFT methodology is applied to determine the bond lengths, frequencies, and vibrational properties of solids [10,13]; density of state; bond population; charge density maps [14]; relative stability; mechanical, electronic, and magnetic properties [15]; elastic behavior; and elastic anisotropy [16]. Furthermore, ab initio molecular dynamic (AIMD) simulations at finite temperature have also been employed in order to investigate the structural stability of materials, for instance, those of Ʋ2B (Ʋ = Ti, Cr, Nb, Mo, Ta, and W) [18].…”
Section: Introductionmentioning
confidence: 99%