High-Throughput Screening of Rare-Earth-Lean Intermetallic 1-13-X Compounds for Good Hard-Magnetic Properties

• Main Authors: Georg Krugel, Wolfgang Körner, Daniel F. Urban, Oliver Gutfleisch, Christian Elsässer
• Format: Article
• Language: English
• Published: MDPI AG 2019-10-01
• Series: Metals
• Subjects: uniaxial magnetocrystalline anisotropy; ferromagnetic intermetallic phases; computational high-throughput screening
• Online Access: https://www.mdpi.com/2075-4701/9/10/1096

By computational high-throughput screening, the spontaneous magnetization <inline-formula> <math display="inline"> <semantics> <msub> <mi>M</mi> <mi>s</mi> </msub> </semantics> </math> </inline-formula>, uniaxial magnetocrystalline anisotropy constant <inline-formula> <math display="inline"> <semantics> <msub> <mi>K</mi> <mn>1</mn> </msub> </semantics> </math> </inline-formula>, anisotropy field <inline-formula> <math display="inline"> <semantics> <msub> <mi>H</mi> <mi>a</mi> </msub> </semantics> </math> </inline-formula>, and maximum energy product <inline-formula> <math display="inline"> <semantics> <msub> <mrow> <mo>(</mo> <mi>B</mi> <mi>H</mi> <mo>)</mo> </mrow> <mi>max</mi> </msub> </semantics> </math> </inline-formula> are estimated for ferromagnetic intermetallic phases with a tetragonal 1-13-X structure related to the LaCo<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>9</mn> </msub> </semantics> </math> </inline-formula>Si<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>4</mn> </msub> </semantics> </math> </inline-formula> structure type. For SmFe<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>13</mn> </msub> </semantics> </math> </inline-formula>N, a <inline-formula> <math display="inline"> <semantics> <msub> <mrow> <mo>(</mo> <mi>B</mi> <mi>H</mi> <mo>)</mo> </mrow> <mi>max</mi> </msub> </semantics> </math> </inline-formula> as high as that of Nd<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>Fe<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>14</mn> </msub> </semantics> </math> </inline-formula>B and a comparable <inline-formula> <math display="inline"> <semantics> <msub> <mi>K</mi> <mn>1</mn> </msub> </semantics> </math> </inline-formula> are predicted. Further promising candidates of composition SmFe<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>12</mn> </msub> </semantics> </math> </inline-formula>AN with A = Co, Ni, Cu, Zn, Ga, Ti, V, Al, Si, or P are identified which potentially reach (BH)<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mi>max</mi> </msub> </semantics> </math> </inline-formula> values higher than 400 kJ/m<inline-formula> <math display="inline"> <semantics> <msup> <mrow></mrow> <mn>3</mn> </msup> </semantics> </math> </inline-formula> combined with significant <inline-formula> <math display="inline"> <semantics> <msub> <mi>K</mi> <mn>1</mn> </msub> </semantics> </math> </inline-formula> values, while containing almost 50% less rare-earth atoms than Nd<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>Fe<inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>14</mn> </msub> </semantics> </math> </inline-formula>B.