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Items: 1 to 20 of 141

1.

Helium bubble nucleation and growth in α-Fe: insights from first-principles simulations.

Xiao W, Zhang X, Geng WT, Lu G.

J Phys Condens Matter. 2014 Jun 25;26(25):255401. doi: 10.1088/0953-8984/26/25/255401. Epub 2014 May 29.

PMID:
24871542
2.

Vacancy trapping mechanism for multiple hydrogen and helium in beryllium: a first-principles study.

Zhang P, Zhao J, Wen B.

J Phys Condens Matter. 2012 Mar 7;24(9):095004. doi: 10.1088/0953-8984/24/9/095004. Epub 2012 Jan 25.

PMID:
22275003
3.

Energetic Study of Helium Cluster Nucleation and Growth in 14YWT through First Principles.

Gan Y, Zhao H, Hoelzer DT, Yun D.

Materials (Basel). 2016 Jan 2;9(1). pii: E17. doi: 10.3390/ma9010017.

4.

Structure and stability of He and He-vacancy clusters at a Σ5(310)/[001] grain boundary in bcc Fe from first-principles.

Zhang L, Zhang Y, Lu GH.

J Phys Condens Matter. 2013 Mar 6;25(9):095001. doi: 10.1088/0953-8984/25/9/095001. Epub 2013 Jan 11.

PMID:
23306176
5.

Understanding Cr segregation at the He bubble surface in Fe.

Hao W, Geng WT.

J Phys Condens Matter. 2012 Mar 7;24(9):095009. doi: 10.1088/0953-8984/24/9/095009. Epub 2012 Feb 7.

PMID:
22310730
6.

New insight into the helium-induced damage in MAX phase Ti3AlC2 by first-principles studies.

Xu Y, Bai X, Zha X, Huang Q, He J, Luo K, Zhou Y, Germann TC, Francisco JS, Du S.

J Chem Phys. 2015 Sep 21;143(11):114707. doi: 10.1063/1.4931398.

PMID:
26395728
7.

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions.

Perez D, Sandoval L, Blondel S, Wirth BD, Uberuaga BP, Voter AF.

Sci Rep. 2017 May 30;7(1):2522. doi: 10.1038/s41598-017-02428-2.

8.

Critical concentration for hydrogen bubble formation in metals.

Sun L, Jin S, Zhou HB, Zhang Y, Zhang W, Ueda Y, Lee HT, Lu GH.

J Phys Condens Matter. 2014 Oct 1;26(39):395402. doi: 10.1088/0953-8984/26/39/395402. Epub 2014 Sep 10.

PMID:
25204391
9.

Helium-vacancy cluster in a single bcc iron crystal lattice.

Gao N, Victoria M, Chen J, Van Swygenhoven H.

J Phys Condens Matter. 2011 Jun 22;23(24):245403. doi: 10.1088/0953-8984/23/24/245403. Epub 2011 Jun 1.

PMID:
21628782
10.

Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods.

Page AJ, Ohta Y, Irle S, Morokuma K.

Acc Chem Res. 2010 Oct 19;43(10):1375-85. doi: 10.1021/ar100064g.

PMID:
20954752
11.

Molecular dynamics simulations of He bubble nucleation at grain boundaries.

Zhang Y, Millett PC, Tonks M, Zhang L, Biner B.

J Phys Condens Matter. 2012 Aug 1;24(30):305005. doi: 10.1088/0953-8984/24/30/305005. Epub 2012 Jun 22.

PMID:
22722319
12.

Thermodynamics and kinetics of vapor bubbles nucleation in one-component liquids.

Alekseechkin NV.

J Phys Chem B. 2012 Aug 9;116(31):9445-59. doi: 10.1021/jp303322p. Epub 2012 Jul 31.

PMID:
22804478
13.

Electron bubbles in helium clusters. I. Structure and energetics.

Rosenblit M, Jortner J.

J Chem Phys. 2006 May 21;124(19):194505.

PMID:
16729823
14.

Stability and mobility of vacancy-H complexes in Al.

Benediktsson MT, Mýrdal KK, Maurya P, Pedersen A.

J Phys Condens Matter. 2013 Sep 18;25(37):375401. doi: 10.1088/0953-8984/25/37/375401. Epub 2013 Aug 21.

PMID:
23962804
15.

HCHO in a cold, quantum solvent: size and shape of its "bubbles" in (4)He droplets from stochastic simulations.

Marinetti F, Yurtsever E, Gianturco FA.

J Phys Chem A. 2010 Sep 16;114(36):9725-32. doi: 10.1021/jp1018857.

PMID:
20462179
16.

The electronic properties of an oxygen vacancy at ZrO(2)-terminated (001) surfaces of a cubic PbZrO(3): computer simulations from the first principles.

Kotomin EA, Piskunov S, Zhukovskii YF, Eglitis RI, Gopejenko A, Ellis DE.

Phys Chem Chem Phys. 2008 Aug 7;10(29):4258-63. doi: 10.1039/b802740d. Epub 2008 Jun 11.

PMID:
18633546
17.

Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe.

Talati M, Posselt M, Bonny G, Al-Motasem A, Bergner F.

J Phys Condens Matter. 2012 Jun 6;24(22):225402. doi: 10.1088/0953-8984/24/22/225402. Epub 2012 May 4.

PMID:
22556198
18.

Bubble nucleation in simple and molecular liquids via the largest spherical cavity method.

Gonzalez MA, Abascal JL, Valeriani C, Bresme F.

J Chem Phys. 2015 Apr 21;142(15):154903. doi: 10.1063/1.4916919.

PMID:
25903906
19.

First-principles study of bubble nucleation and growth behaviors in α U-Zr.

Huang GY, Wirth BD.

J Phys Condens Matter. 2012 Oct 17;24(41):415404. Epub 2012 Sep 24.

PMID:
23006432
20.

The role of point defects in PbS, PbSe and PbTe: a first principles study.

Li WF, Fang CM, Dijkstra M, van Huis MA.

J Phys Condens Matter. 2015 Sep 9;27(35):355801. doi: 10.1088/0953-8984/27/35/355801. Epub 2015 Aug 18.

PMID:
26290521

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