{"title":"NixB的压缩性能：实验与计算","authors":"P. Anand Kumar , N.R. Sanjay Kumar , Gurpreet Kaur , N.V. Chandra Shekar","doi":"10.1016/j.matchemphys.2025.130514","DOIUrl":null,"url":null,"abstract":"<div><div>High pressure structural stability studies are performed on Ni<sub>3</sub>B and NiB wherein the orthorhombic structure adopted at ambient is stable up to 48 GPa and 44 GPa, respectively. The DFT based first-principles calculations are performed using VASP to understand the structure-property correlation of Ni<sub>x</sub>B (x: 1, 2, and 3). The bulk modulus obtained from HPXRD experiments is 226 ± 5 GPa and 267 ± 10 GPa for Ni<sub>3</sub>B and NiB, respectively, which are in excellent agreement with the computed value. The elastic moduli gradually rise with the addition of B into the metal lattice. Bader charge analysis shows a transfer of charge from Ni to B, which is utilized to strengthen B–B bonds. These borides are expected to be metallic with a finite number of states at E<sub>f,</sub> and the metallicity decreases with B addition.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"335 ","pages":"Article 130514"},"PeriodicalIF":4.7000,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Compressibility behavior of NixB: Experiment and computation\",\"authors\":\"P. Anand Kumar , N.R. Sanjay Kumar , Gurpreet Kaur , N.V. Chandra Shekar\",\"doi\":\"10.1016/j.matchemphys.2025.130514\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>High pressure structural stability studies are performed on Ni<sub>3</sub>B and NiB wherein the orthorhombic structure adopted at ambient is stable up to 48 GPa and 44 GPa, respectively. The DFT based first-principles calculations are performed using VASP to understand the structure-property correlation of Ni<sub>x</sub>B (x: 1, 2, and 3). The bulk modulus obtained from HPXRD experiments is 226 ± 5 GPa and 267 ± 10 GPa for Ni<sub>3</sub>B and NiB, respectively, which are in excellent agreement with the computed value. The elastic moduli gradually rise with the addition of B into the metal lattice. Bader charge analysis shows a transfer of charge from Ni to B, which is utilized to strengthen B–B bonds. These borides are expected to be metallic with a finite number of states at E<sub>f,</sub> and the metallicity decreases with B addition.</div></div>\",\"PeriodicalId\":18227,\"journal\":{\"name\":\"Materials Chemistry and Physics\",\"volume\":\"335 \",\"pages\":\"Article 130514\"},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2025-04-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Chemistry and Physics\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0254058425001609\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/2/6 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Chemistry and Physics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0254058425001609","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/6 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Compressibility behavior of NixB: Experiment and computation
High pressure structural stability studies are performed on Ni3B and NiB wherein the orthorhombic structure adopted at ambient is stable up to 48 GPa and 44 GPa, respectively. The DFT based first-principles calculations are performed using VASP to understand the structure-property correlation of NixB (x: 1, 2, and 3). The bulk modulus obtained from HPXRD experiments is 226 ± 5 GPa and 267 ± 10 GPa for Ni3B and NiB, respectively, which are in excellent agreement with the computed value. The elastic moduli gradually rise with the addition of B into the metal lattice. Bader charge analysis shows a transfer of charge from Ni to B, which is utilized to strengthen B–B bonds. These borides are expected to be metallic with a finite number of states at Ef, and the metallicity decreases with B addition.
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